A Cu(II) complex derived from a pyrimidine with the isatin group was synthesized and tested for its cytotoxic effects on A549 lung cancer and MCF-7 breast cancer cell lines, as well as its effects on apoptosis-associated cell death and cell cycle regulation in A549 cells. To evaluate cytotoxicity, MTT assays were performed at 24, 48, and 72 h, and IC50 values were computed using the four-parameter logistic (4PL) model. Selectivity indices were determined using the human primary dermal fibroblast (HDFa) cell line, and apoptosis-related cell death was preliminarily assessed by flow cytometry with Annexin V/PI double staining. Cell cycle distribution was analyzed by propidium iodide staining. The Cu(II) complex showed time-dependent cytotoxicity in both cancer cell lines. The IC50 values for A549 cells were 31.20, 17.68, and 11.33 μM at 24, 48, and 72 h, whereas MCF-7 cells had values of 70.41, 32.58, and 23.34 μM, showing increased sensitivity. Selectivity indices showed the compound was two to four times more selective against cancer cells than healthy cells. Flow cytometry analysis at the 48-h IC50 concentration revealed apoptosis-associated cell death, with a combined early apoptotic, late apoptotic, and necrotic cell population of approximately 60%, including a substantial necrotic fraction, suggesting that cell death may involve mixed mechanisms at this concentration. Cell cycle analysis revealed significant accumulation in the G2/M phase (26% ± 2.3%, p < 0.001), consistent with cell cycle arrest. In conclusion, the synthesized Cu(II) complex demonstrated substantial cytotoxic activity, apoptosis-associated cell death, and G2/M phase arrest in A549 and MCF-7 cell lines, suggesting its potential as a candidate anticancer agent warranting further mechanistic investigation.

Two new hydrazone-oxime ligands and their dinuclear Ni(II) complexes, derived from 5-acetylbarbituric acid with isonitrosophenylhydrazine and p-chloroisonitrosophenylhydrazine, were synthesized and characterized by FTIR, UV-Vis, NMR, MALDI-TOF-MS, elemental, and magnetic analyses, confirming their square-planar geometry. DNA-binding studies indicated mainly electrostatic interactions, while gel electrophoresis revealed both oxidative and hydrolytic cleavage involving reactive oxygen species. Topoisomerase II alpha inhibition assays showed catalytic inhibition at 5 & micro;M. Cytotoxicity (MTT) tests against CACO-2, LnCap, and MDA-MB-231 cells demonstrated time- and dose-dependent antiproliferative effects. [Ni2(L1)2] was most active on LnCap (IC50 = 27.4 & micro;M) and [Ni2(L2)2] showed strong selectivity toward MDA-MB-231 (IC50 = 5.93 & micro;M). Though less potent than cisplatin, both were comparable to etoposide with better selectivity, suggesting barbituric acid-based Ni(II) complexes as promising anticancer candidates.

A minimal and controlled chemical modification strategy was employed to elucidate the structure-activity relationship of nitro-substituted bis(acylhydrazone) ligands in breast cancer models. A parent ligand (HL1) and its O-alkylated derivatives (HL2 and HL3) were synthesized and characterized by spectroscopic methods, elemental analysis and single-crystal X-ray diffraction (HL1 and HL2) supported by Hirshfeld surface analysis. Notably, a single and well-defined O-alkylation step, without altering the hydrazone core, resulted in a pronounced and systematic enhancement of biological activity. While the non-alkylated ligand HL1 was inactive (IC50>200 & micro;M), HL2 and HL3 exhibited low micromolar antiproliferative activity against MCF-7 and MDA-MB-231 breast cancer cells (IC50 = 4.3-9.6 & micro;M) with moderate selectivity over non-cancerous HEK293 cells. Clonogenic and flow cytometric analyses indicated that the observed effects were primarily associated with induction of cell death. Gene expression profiling revealed modulation of key apoptotic regulators, including downregulation of AKT, BCL2 and BIRC5 and upregulation of BAX, CDKN1A and TP53. Complementary in silico target prediction and molecular docking analyses suggest the involvement of kinase-associated survival pathways, including GSK3 beta-related signaling. Overall, these findings demonstrate that minimal and precisely controlled O-alkylation is sufficient to induce a distinct shift in biological activity, establishing a direct and chemically driven structure-activity relationship in nitro-functionalized bis(acylhydrazone) systems.

A new 1,2,3-triazole-based compound, 1-(4-((1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl)methoxy)-2-hydrox-yphenyl)ethan-1-one, was synthesized via click chemistry and characterized using FT-IR, NMR, MALDI-TOF-MS, elemental analysis and single-crystal X-ray diffraction (SCXRD). Crystallographic analysis revealed an orthorhombic system with space group Pbca and void volume of 294.34 & Aring;3, indicating efficient molecular packing. Hirshfeld surface and energy framework analyses showed that dispersion interactions and hydrogen bonding dominate the crystal stabilization. Molecular docking analyses revealed strong multi-target affinity, including minor-groove binding to DNA (PDB 1BNA), interaction with IMPDH2 (PDB 6UAJ) and binding to the active site of CA12 (PDB 1JCZ). These interactions suggest that the compound can simultaneously interfere with DNA replication, guanine nucleotide synthesis and carbonic-anhydrase-mediated redox regulation. In vitro cytotoxicity assays (MTT) demonstrated that the compound exhibited stronger anticancer activity than etoposide across multiple human cancer cell lines, showing the most potent effect in MDA-MB-231 cells (IC50=14.85 +/- 0.11 mu M at 48 h). A high selectivity index (SI = 5.65) indicated preferential activity toward cancer cells. Annexin V/7-AAD staining confirmed dose-dependent apoptosis, supported by mitochondrial membrane potential (MMP) loss and increased reactive oxygen species (ROS) levels, indicating apoptosis induction through oxidative stress pathways. These results indicating potential of this triazole derivative as a selective and potent anticancer agent.

In this study, three novel cobalt(II) complexes [Co(HL1-3)(2)]were synthesized from Schiff base ligands bearing 1,2,3-triazole and oxime functional groups and their structures were elucidated by FTIR, UV-Vis spectroscopy, Molar conductivity, Magnetic moment measurements, MALDI-TOF-MS and elemental analyses. Single-crystal X-ray diffraction analysis of oxidised [Co(HL1)L-1] confirmed the octahedral geometry of the complex with triclinic P -1 space group. The Hirshfeld surface analysis showed that the hydrogen bonding and van der Waals interactions were dominant in the crystal. The interactions of the complexes with calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) were investigated using UV-Vis, fluorescence spectroscopy and viscometry. The data suggested minor groove binding with partial intercalation, supported by moderate binding constants (K-b similar to 10(4) M-1) and FRET distances (r < 4.5 nm). DNA cleavage studies revealed the time- and concentration-dependent activities under hydrolytic and oxidative conditions, with [Co(HL1)(2)] showing rapid and efficient cleavage. Radical scavenging assays indicated the involvement of reactive oxygen species and EDTA inhibition confirmed a metal-centered mechanism. Topoisomerase II alpha inhibition assays showed that the complexes act as catalytic inhibitors with [Co(HL3)(2)] exhibiting the strongest inhibition. MTT assays against Caco-2, MDA-MB-231 and LNCaP cancer cell lines revealed that [Co(HL3)(2)] demonstrated the highest cytotoxicity, especially against Caco-2 cells, with lower toxicity toward normal HEK-293 cells. Findings highlight [Co(HL3)(2)] as a promising candidate for further development as a multi-target anticancer agent.

We report herein two new 1,4-disubstituted 1,2,3-triazole derivatives which were synthesized by copper(I)-catalyzed azide alkyne cycloaddition (CuAAC). Their structures were elucidated by FTIR, H-1 NMR, C-13 APT NMR, MALDI-TOF-MS and elemental analysis. Moreover, X-ray crystallography studies of compound 3 demonstrated that the compound adapted triclinic system P -1 space group. Its asymmetric unit contains two crystallographically independent molecules. Hirshfeld surface analysis indicated that hydrogen bonding and van der Waals interactions dominate the crystal packing. The compounds 3 and 4 were investigated for their DNA/BSA interactions using in vitro and in silico techniques, showing that binding to the major groove of calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) was mediated by polar and hydrophobic interactions. The anticancer activities of the compounds were tested by MTT assay on human cell lines, breast cancer (MDA-MB-231), prostate cancer (LNCaP), colorectal adenocarcinoma (Caco-2), and embriyonic kidney cell line (HEK-293) as a healty cell line. The compound 4 exhibited more cytotoxic activity than cisplatin on Caco-2 cancer cell line and demonstrated selectivity against MDA-MB-231 cells with an SI>2 value. Annexin V staining indicated apoptosis induction via loss of mitochondrial membrane potential (MMP) and reactive oxygen species (ROS) generation in MDA-MB-231 cells. These findings suggest that the benzoate group positively affects the biological activities of these compounds.

Polycyclic aromatic compounds (PACs) are a class of organic molecules known for their significant biological activity, including anticancer properties. These compounds often interact with biological macromolecules, making them crucial in the development of new therapeutic agents. In this study, we report a new benzohydrazide derivative, (E)-4-(hexyloxy)-N'-(1-(naphthalen-2-yl)ethylidene)benzohydrazide (2), which incorporates a naphthalene ring, a typical PAC, as a core structural element. The structure of the compound was analyzed using FTIR, 1H NMR, 13C NMR and elemental analysis. Moreover, single crystal X-ray crystallography studies demonstrated that the compound adapted monoclinic crystal system with C 2/c space group. In the crystal structure, the intermolecular N-H & sdot;& sdot;& sdot;O hydrogen bonds link the molecules into infinite chains along the b-axis direction. The dominant interactions formed in the crystal packing were found to be hydrogen bonding and van der Waals interactions according to the Hirshfeld surface (HS) analysis. The evaluation of energy frameworks showed that stabilization of the compound was dominated by dispersion energy contribution. The anticancer activity of the compound was tested by employing several cellular assays. The compound showed strong anticancer effects, with IC50 values of 85 mu M for MCF7 cells and 115 mu M for MDA-MB-231 cells, indicating dosedependent suppression of cell viability, migration, and colony formation. Computational analyses indicated favorable binding of compound 2 to ERR gamma and predicted good oral availability of the generated compound. Pathway analysis using KEGG pathways identified significant enrichment in pathways related to cancer. These results highlight the compound's promise as a potential treatment option for breast cancer, prompting further exploration in future studies.

In this study, we report the synthesis and characterization of a nickel(II) complex of p-tolylglyoxime. Its molecular structure was elucidated using FTIR, 1H NMR, elemental analysis, MALDI-TOF-MS, and single crystal X-ray diffraction (XRD). It was found that the complex crystallizes in the triclinic crystal system, space group P-1. In the crystal structure, intermolecular O-HO, O-HN and bifurcated C-HO hydrogen bonds link the molecules into a three-dimensional network. Hirshfeld surface analysis revealed that the most significant contributions to the crystal packing arise from H & mldr; H (44.4%), H & mldr; O/O & mldr; H (20.1%) and H & mldr; C/C & mldr; H (16.6%) interactions, with hydrogen bonding and van der Waals interactions playing dominant roles. Crystal void analysis confirmed the absence of large cavities within structure. The assessment of the electrostatic, dispersion and total energy frameworks demonstrated that stabilization is dominated by dispersion energy contribution. The binding mode of complex was investigated through molecular docking studies with DNA and human serum albumin (HSA), revealing that the Ni(II) complex interacts with DNA via intercalation and binds to subdomain IB of HSA. Finally, an ADMET (Absorption, distribution, metabolism, excretion, and toxicity) study indicated that the pharmacokinetic properties of the complex are comparable to those of cisplatin.

The crystal structure of the Schiff base compound 4-hydroxy-N-[(1Z)-1-(naphthalen-2-yl)ethylidene]benzohydrazide was determined using X-ray diffraction analysis, confirming the molecular structure previously inferred from spectroscopic data. The molecule exhibits nearly planar rings with specific dihedral angles. The crystal structure features intermolecular O–H···O and N–H···O hydrogen bonds that form a two-dimensional network, significantly stabilizing the structure. Hirshfeld surface analysis identified key intermolecular interactions, with notable contributions from H···C/C···H and H···H contacts. Energy calculations highlighted the dominant role of electrostatic interactions in the overall stability of the crystal. In vitro studies identified significant anticancer effects, with IC50 values of 38 μM for MCF7 cells and 57 μM for MDA-MB-231 cells, demonstrating dose-dependent inhibition of cell viability, migration, and clonogenic growth. In silico analyses revealed a strong binding affinity to ERRγ and predicted favorable oral bioavailability. KEGG pathway enrichment analysis of the predicted targets indicated their significant involvement in cancer-related pathways. The combined structural, in vitro, and in silico analyses provide a comprehensive understanding of the compound’s properties, laying a strong foundation for future preclinical and clinical studies.

We report a new series of isatin-oxime-based Schiff base derivatives (p–H, p–Cl, p–CH3). Structural analyses of the compounds were conducted through FTIR, 1H NMR, UV–Vis, and elemental analyses. X-ray crystallography demonstrated that compounds 1 and 2 adopted an orthorhombic crystal system with a P bca space group. Hirshfeld surface (HS) analysis indicated that hydrogen bonding and van der Waals interactions were predominant in the crystal packing. The volumes of the crystal voids and the percentages of free spaces in the unit cells were calculated as 293.87 Å3 and 10.63

A novel trithiane-based compound, 6,6',6″-(1,3,5-trithiane-2,4,6-triyl)-tris-(2-methoxyphenol) (TTMP), was synthesized and comprehensively characterized to explore its potential as a high-performance supercapacitor electrode material. The molecular structure was elucidated by FT-IR, 1H and 13C NMR, MALDI-TOF-MS, and single-crystal X-ray diffraction, revealing a tetragonal crystal system with space group I-4. Hirshfeld surface analysis highlighted dominant H···H (43.8%), H···C/C···H (24.1%), H···O/O···H (16.4%), and H···S/S···H (13.4%) interactions, confirming that van der Waals forces and hydrogen bonding govern the crystal packing. Interaction energy calculations demonstrated that dispersion forces primarily contribute to the lattice stabilization. Electrochemical evaluation of TTMP-modified glassy carbon paste electrodes (TTMP/GCPE) indicated efficient charge transfer kinetics with a significant reduction in charge transfer resistance (1.57 vs 5.93 kΩ for bare GCPE). Supercapacitor performance tests conducted in 3 M KOH revealed a high specific capacitance of 2807.74 F/g at 5 mV/s and outstanding long-term cycling stability, with a capacitance retention exceeding 140% after 5000 cycles. The results suggest that TTMP exhibits synergistic electric double-layer capacitance and pseudocapacitive behavior, making it a promising candidate for next-generation energy storage systems.

This study explores the DNA-binding and DNA-cleaving properties of two newly synthesized oxime derivative ligands and their complexes with Cu(II) and Ni(II) metal ions. Sodium salts of these compounds have been prepared to ensure water solubility. The structures of the ligands and complexes have been elucidated through various analytical techniques, including 1H NMR, FT-IR, TGA, UV-Vis, SEM-EDS, and XRD analyses. The results reveal that these compounds interact with DNA without significantly altering its structure. They primarily bind to DNA grooves, particularly major grooves. The study has determined that the optimal concentration for these interactions is 75 mu M. Viscometry studies show that these compounds do not substantially change DNA viscosity, suggesting groove binding as their mode of interaction without major structural modifications to DNA. Gel electrophoresis, an effective tool for elucidating DNA cleavage mechanisms, indicates that DNA cleavage activity persists in the presence of radical scavengers, although it is reduced, especially in compounds known to bind to DNA grooves. In broader terms, complexes with Ni(II) exhibit higher DNA interaction activity than Cu(II) for both ligands. Among the ligands themselves, H2L1 demonstrates higher activity than H3L2. In conclusion, this research reveals that these compounds interact with DNA, primarily through groove binding, with minimal impact on DNA structure. This has implications for biomedical and pharmaceutical applications, highlighting these compounds' potential in these fields.

This study reports the synthesis, spectroscopic characterization and detailed crystal structure analysis of a benzodiazepine compound, 2-methyl-2,4-diphenyl-2,3-dihydro-1H-benzo[b][1,4]diazepine, synthesized from 1,2-phenylenediamine and acetophenone. The crystal structure, determined via single crystal X-ray analysis, reveals the compound's placement within the monoclinic system with the P2(1)/c space group. The asymmetric unit comprises the main molecule and an uncoordinated water molecule linked through an intramolecular O-H center dot center dot center dot N hydrogen bond. The crystal packing is influenced by centrosymmetric dimers formed by uncoordinated water molecules through O-H center dot center dot center dot N hydrogen bonds, along with weak C-H center dot center dot center dot pi interactions. Hirshfeld surface analysis highlights the significance of H ... H and H ... C/C ... H interactions in the crystal packing, providing insight into the intermolecular forces at play. Supercapacitance performance of the GCPE/LDABA electrode was assessed and specific capacitance value of 17.89 mF g(-1) was achieved in a 0.1 M Na2SO4 electrolyte. Long-term stability of the GCPE/LDABA electrode was maintained up to 2000 cycles. This study not only elucidates the structural features of the title compound but also sheds light on its potential utility through an investigation into its electrochemical performance via supercapacitor application.

This study provides an in-depth structural analysis by scrutinizing the crystallographic and molecular intricacies of a previously synthesized ligand. The molecular arrangement reveals deviations of specific atoms from the ring planes, emphasizing the nearly coplanar orientations of the planar rings. A comprehensive Hirshfeld surface analysis unveils various intermolecular interactions, underscoring the significance of H-atom contacts. Notably, confirming pi ... pi interactions provides valuable insights into the balancing forces at play. Exploring the mechanical stability of the crystal packing through void analysis, the absence of significant voids contributes to the overall robustness of the structure. Intermolecular interaction energies, predominantly electrostatic, are analyzed through energy frameworks. In conclusion, this study not only illuminates the crystal structure of the ligand but also facilitates a comprehensive understanding of intermolecular interactions. The findings contribute insights into potential applications, extending the investigation to the ligand's supercapacitor performance. The promising results in energy storage capacity, longevity, and rapid charge/discharge capabilities open new avenues for the ligand's applications in energy storage systems.

This study focuses on a newly synthesized compound using 5-acetyl-1,3-dimethyl-barbituric acid and p-chloroisonitrosophenylhydrazine, inspired by a previously synthesized and characterized oxime barbiturate derivative. The compound's biological activity is investigated in comparison to the previously illuminated compound. Additionally, a thorough examination of the The significance of H-atom contacts in determining crystal packing has been validated by Hirshfeld surface representations. Void analysis demonstrates the absence of significant voids, contributing to mechanical stability. Intermolecular interaction energies underscore the dominance of electrostatic and dispersion contributions. Energy frameworks visually convey the magnitude of interaction energies, emphasizing the nearly equal strength of electrostatic and dispersion contributions in crystal stabilization. Furthermore, the study examines the biological activities of the synthesized compounds on various cancer cell lines. Cytotoxicity analyses via MTT assays reveal substantial inhibitory effects of the compounds on cancer cells over 24, 48 and 72 h, displaying dose-dependent responses. Particularly, despite lower cytotoxicity compared to cisplatin, the compounds exhibit comparable activity to etoposide. Cytotoxic selectivity indices (SI) suggest potential selective cytotoxicity against cancer cells. In conclusion, this comprehensive analysis integrates crystallographic insights with biological activity assessments, providing a holistic understanding of the structural and functional properties of the synthesized compounds. The results contribute to advancements in crystal engineering and offer a promising avenue for the development of anticancer agents with selective cytotoxicity.

In this paper, we report the one-step, metal catalyst-free synthesis of 6-(4-chlorophenyl)-3,3-dimethyl-4-(Noxide)-1,2,3,4-tetrahydro-1,2,4-triazine using 2,4-dihydroxyacetophenone and p-chloro isonitrosophenyl hydrazine and its full characterization including single crystal X-ray analysis. A simple and straightforward method for the synthesis is presented and the compound is obtained in a moderate yield and high purity. It's molecular and crystal structures were determined and found that It belongs to triclinic system P -1 space group with a = 5.9173 (2) angstrom, b = 13.3113 (4) angstrom, c = 14.3963 (4) angstrom, alpha = 97.583 (2) degrees, beta = 93.207 (2) degrees, gamma = 91.378 (2) degrees, Z = 4 and V =1121.71 (6) angstrom 3. In the crystal structure, the intermolecular N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonds link the molecules into infinite chains along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from HMIDLINE HORIZONTAL ELLIPSISH (48.4 %), HMIDLINE HORIZONTAL ELLIPSISC/CMIDLINE HORIZONTAL ELLIPSISH (16.6 %), HMIDLINE HORIZONTAL ELLIPSISO/ OMIDLINE HORIZONTAL ELLIPSISH (13.7 %) and HMIDLINE HORIZONTAL ELLIPSISCI/CIMIDLINE HORIZONTAL ELLIPSISH (11.0 %) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The electrochemical characterizations and the supercapacitor performances of the compound were also investigated. Although, the pretreated porous carbonaceous materials or nanostructures provide superior surface enhancement properties in terms of the electrode modifications for a wide range of electrochemical applications, here we found a better performance for the proposed single crystal hydrazone as an electrode modifier.

We report herein a new 1,2,3-triazole derivative, namely, 4-((1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl)methoxy)-2-hydroxybenzaldehyde, which was synthesized by copper(I)-catalyzed azide–alkyne cycloaddition (CuAAC). The structure of the compound was analyzed using Fourier transform infrared spectroscopy (FTIR), 1H NMR, 13C NMR, UV–vis, and elemental analyses. Moreover, X-ray crystallography studies demonstrated that the compound adapted a monoclinic crystal system with the P21/c space group. The dominant interactions formed in the crystal packing were found to be hydrogen bonding and van der Waals interactions according to Hirshfeld surface (HS) analysis. The volume of the crystal voids and the percentage of free spaces in the unit cell were calculated as 152.10 Å3 and 9.80%, respectively. The evaluation of energy frameworks showed that stabilization of the compound was dominated by dispersion energy contributions. Both in vitro and in silico investigations on the DNA/bovine serum albumin (BSA) binding activity of the compound showed that the CT-DNA binding activity of the compound was mediated via intercalation and BSA binding activity was mediated via both polar and hydrophobic interactions. The anticancer activity of the compound was also tested by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay using human cell lines including MDA-MB-231, LNCaP, Caco-2, and HEK-293. The compound exhibited more cytotoxic activity than cisplatin and etoposide on Caco-2 cancer cell lines with an IC50 value of 16.63 ± 0.27 μM after 48 h. Annexin V suggests the induction of cell death by apoptosis. Compound 3 significantly increased the loss of mitochondrial membrane potential (MMP) levels in Caco-2 cells, and the reactive oxygen species (ROS) assay proved that compound 3 could induce apoptosis by ROS generation.

We reported herein a new 1,2,4-triazine derivative, 2-(6-(4-chlorophenyl)-1,2,4-triazin-3-yl)quinoline, synthesized by cyclization of p-chloro isonitrosophenylhydrazine with 2-quinolinecarboxaldehyde. Its structure was elucidated by FTIR, 1H NMR, 13C APT NMR, elemental analyses, and also its molecular and crystal structures were determined by single crystal X-ray analysis which revealed that the compound was crystallized in monoclinic system P 2/c space group with a = 17.2564 (6) & ANGS;, b = 6.0419 (3) & ANGS;, c = 14.4093 (5) & ANGS;, & beta; = 103.469 (3)degrees, Z = 4 and V = 1461.01 (10) & ANGS;3. The Hirshfeld surface analysis of the crystal structure indicated that the most important contributions for the crystal packing were from H ... H (29.2%), H ... C/C ... H (22.3%), H ... N/CN ... H (16.1%) and H ... CI/CI ... H (14.5%) interactions. Hydrogen bonding and van der Waals interactions were the dominant interactions in the crystal packing. The evaluation of the electrostatic, dispersion and total energy frameworks indicated that the stabilization was dominated via the dispersion energy contribution. The synthesized compound was investigated for CT-DNA and BSA binding activity using various in vitro and in silico techniques. Results were revealed that binding of the compound with CT-DNA via minor groove and with BSA via subdomain IIIB.

The title compound, C50H42N4NiO6P2·2(ClO4) was synthesized serendipitously by the reaction of Ni(ClO4)2.6H2O with newly synthesized Schiff base ligand and PPh3 in MeOH and its molecular and crystal structures were determined by single crystal X-ray analysis. It belongs to triclinic system P -1 space group with a = 10.7936 (4) Å, b = 12.2926 (4) Å, c = 19.6272 (6) Å, α = 92.574 (3)°, β = 95.527 (3)°, γ = 102.898 (4)°, Z = 2 and V = 2520.73 (15) Å3. In the crystal structure, the intra- and intermolecular N–H···O hydrogen bonds link the uncoordinated perchlorate anions to the mother molecule. A weak C–H··· π interaction is also obsrved. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H ... H (43.9%), H ... O/O … H (30.9%) and H ... C/C ... H (18.5%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Analysis of crystal voids showed that there is not any large cavity in the crystal packing.