The asymmetric unit of the title compound, C15H15BrN2OSe, contains two crystallographically independent mol­ecules in which the cyclo­hexene and pyrrole rings are in boat and envelope conformations, respectively. In the crystal, C—H⋯O and N–H⋯Se hydrogen bonds link the mol­ecules into [100] chains, enclosing R22(20), R33(18) and R44(4) ring motifs. C—H⋯π(ring) inter­actions help to consolidate the packing. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯H, H⋯C/C⋯H, H⋯Br/Br⋯H and H⋯Se/Se⋯H inter­actions.

In the title mol-ecule, C25H21N5O2, the benzyl-triazole moiety and the phenyl portion of the 3-(2-oxo-2-phenyl-eth-yl) group are disordered over two sets of sites. In the crystal, layers of mol-ecules parallel to the ab plane are generated by C-H⋯O and C-H⋯N hydrogen bonds, enclosing R 2 2(10) and R 2 2(16) ring motifs, and C-H⋯π(ring) inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (41.3%), H⋯C/C⋯H (31.1%), H⋯O/O⋯H (13.2%) and H⋯N/N⋯H (10.7%) inter-actions.

The asymmetric unit of the title compound, 4C28H23IN2O5S·C2H6O, contains two crystallographically independent mol-ecules and an ethanol solvent mol-ecule. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional architecture, enclosing R 4 4(23) ring motifs. C-H⋯π(ring) inter-actions and the π-π stacking between the parallel rings help to consolidate the packing. Hirshfeld surface analysis reveals that the most important contributions to the crystal packing are from H⋯H (36.1% and 38.5%), H⋯O/O⋯H (23.7% and 22.1%), H⋯C/C⋯H (20.0% and 16.1%) and H⋯I/I⋯H (6.4% and 10.1%) inter-actions.

Herein the current research, tetrachloromonoferrocenylspirocyclotriphosphazenes (1-3) were resynthesized as starting compounds via condensation reactions of hexachlorocyclotriphosphazene, N3P3Cl6 (HCCP) and ferrocenyldiamines. Reactions of tetrachlorophazenes (2 and 3) with two equimolar amounts of 1-aza-12-crown-4 ether (1N12C4) gave ditopic phosphaza-crown ethers 6 and 8, respectively. However, reactions of 1 and 2 with four equimolar amounts of 1N12C4 gave ditopic-(4) and tetratopic (5 and 7) phosphaza-crown ethers. While in the case of 3, tritopic-(9) and tetratopic-(10) phosphaza-crown ethers were obtained. Complexation reactions of ditopic phosphazanes (4, 6, and 8) with LiI salt gave dinuclear lithium complexes (4a, 6a and 8a). Likewise, complexation reactions of tetratopic phosphazanes (5 and 10) with four equimolar amounts of LiI salt produced geminal dinuclear lithium complexes (5a and 10a). Meanwhile, ditopic phosphazenes (4, 6 and 8) and dinuclear lithium complexes (4a, 5a, 6a, 8a and 10a) have a stereogenic P-center. The tritopic ligand (9) has two stereogenic P-centers. These compounds are expected to exist as racemates. The structures of phosphaza-crown ethers and complexes were interpreted using spectral techniques. Additionally, the crystal structure of 1 was elucidated using X-ray crystallography. Furthermore, the intermolecular interactions in the crystal structure of 1 were revealed by Hirshfeld surface (HS) analysis.

Benzophenones, both natural and synthetic, are recognized for their structural diversity and wide range of biological activities. 3,5,4 '-Trismethoxybenzophenone (TMBP) was synthesized and then characterized using NMR, FTIR, and single-crystal X-ray crystallography to evaluate its molecular geometry and crystal packing. Both theoretical and experimental studies have been conducted on the produced chemical. B3LYP/6-311++G(d,p) basis set was used to identify the most stable optimized structure, which matched the results of XRD analysis. Additionally, DFT analysis was performed to gain insights into band gaps (Delta EGap of 4.34 eV) and to calculate quantum chemical parameters. The Molecular Electrostatic Potential (MESP) map illustrates the molecule's polarity and potential interaction sites. The Hirshfield Surface study revealed that the H & sdot;& sdot;& sdot;H, H & sdot;& sdot;& sdot;O/O & sdot;& sdot;& sdot;H, and H & sdot;& sdot;& sdot;C/C & sdot;& sdot;& sdot;H interactions were crucial in maintaining the TMBP crystal structure. The surface maps and quantitative fingerprint plots verified that the hydrogen-bonding and van der Waals interaction controlled the molecular packing. The experimental and theoretical results showed good agreement in terms of spectroscopic and geometric characteristics. Molecular docking studies were conducted to assess the potential of TMBP as an anticancer agent by targeting the Tubulin beta chain 1 protein, revealing a comparable binding affinity of -6.83 Kcal/mol to the reference drugs Fosbretabulin, (-5.88 Kcal/mol), colchicine (-6.83 Kcal/mol) and nocodazole (-7.76 Kcal/mol). ADMET studies were also performed to predict the safety, drug-likeness, and pharmacokinetic properties of the synthesized compound. Overall, all the integrated strategies provided a thorough understanding of the structural, electronic, and biological properties of the synthesized molecule by combining experimental and computational methodologies.

The current study explores the synthesis, structural characterization, and pharmacological assessment of 9,9-dibutylfluorene-2-carboxylic acid, focusing on its potential as an inhibitor of dihydrofolate reductase (DHFR), a crucial enzyme in cancer treatment. SC-XRD confirmed its molecular structure, detailing essential bond lengths and angles, while Hirshfeld surface analysis identified significant intermolecular interactions primarily driven by H-bonding and van der Waals forces. Density Functional Theory (DFT) revealed stable electronic properties, providing deeper insight into the optimized geometric parameters. Molecular docking established a strong binding affinity to DHFR, indicating promising inhibitory effects. Furthermore, pharmacokinetic analysis suggested favorable drug-like properties, including high gastrointestinal absorption. Together, the findings present this compound as a fascinating candidate for future development as a fluorene-based anticancer agent.

The asymmetric unit of the title compound, C 22 H 28 N 2 , contains 1,2-diphenylethane-1,2-diimine and diisobutyl groups, with the dihedral angle between the phenyl rings being 89.23 (5)°. In the crystal, the molecules are elongated along the c -axis direction and stacked along the b -axis direction. Neither intra- or intermolecular hydrogen bondings nor aromatic π–π stacking interactions are observed. The weak C—H...π(ring) interactions may help in the consolidation of the packing.

The title compound, [Fe(C5H5)(C6H5O)] (I), crystallizes in the space group P21 with two crystallographically independent ferrocenecarboxaldehyde molecules in the asymmetric unit, in which the C—O bond lengths and also the O—C—C bond angles of the carboxaldehyde moieties have significantly different values. In the crystal, C—H...O hydrogen bonds link the molecules into infinite chains along the b-axis direction. The π–π stacking interactions between the parallel ferrocene rings [centroid-to-centroid distances of 3.305 (4) and 3.293 (4) Å] and the C—H...π(ring) interactions help to consolidate the packing. Compound I is a polymorph of the previously reported form of ferrocenecarboxaldehyde [Sato et al. (1984). Bull. Chem. Soc. Jpn 57, 634–638; Lousada et al. (2008). J. Phys. Chem. A. 112, 2977–2987], which crystallizes in the space group P212121 with one molecule in the asymmetric unit. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (54.8%), H...C/C...H (26.5%) and H...O/O...H (18.4%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 53.38 Å3 and 6.03%, showing that there is no large cavity in the crystal packing. Hydrogen bonding, π–π, C—H...π(ring) and van der Waals interactions are the dominant interactions in the crystal packing.

The title compound, C21H15N3O2, contains a nitroaniline ring and an anthracene ring system bridged over the methylene amino group. The anthracene ring system is essentially planar with an r.m.s. deviation of 0.03 (2) Å and it is oriented at a dihedral angle of 79.70 (5)° with respect to nitroaniline ring. There is an intramolecular N—H...N hydrogen bond between N atoms of nitroaniline ring and amino group. In the crystal, N—H—O hydrogen bonds link the molecules into infinite chains along the b-axis direction. π–π stacking interactions between the nitroaniline rings of adjacent molecules with centroid-to-centroid distance of 3.7682 (2) Å and C—H...π(ring) interactions may help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H...H (35.5%), H...C/C...H (33.7%) and H...O/O...H (18.3%) interactions.

The asymmetric unit of the title compound, C 15 H 15 BrN 2 OSe, contains two crystallographically independent molecules in which the cyclohexene and pyrrole rings are in boat and envelope conformations, respectively. In the crystal, C—H...O and N–H...Se hydrogen bonds link the molecules into [100] chains, enclosing R 2 2 (20), R 3 3 (18) and R 4 4 (4) ring motifs. C—H...π(ring) interactions help to consolidate the packing. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H, H...C/C...H, H...Br/Br...H and H...Se/Se...H interactions.

To identify novel tyrosinase inhibitors, a series of isocryptolepine ‘aza’ type acyl thiourea analogs (6a–6h) were designed and synthesized using a multistep strategy. Spectroscopic methods including FTIR, UV–vis, 1H NMR, 13C NMR, and EI-MS were utilized for detailed analysis of compounds. Their tyrosinase inhibitory activities were evaluated in vitro, demonstrating superior potency compared with kojic acid (IC50 = 16.83 ± 1.162 μM). The synthesized compounds exhibited IC50 values ranging from 0.832 ± 0.03 to 7.945 ± 0.63 μM, with compound 6g emerging as the most potent inhibitor (IC50 = 0.832 ± 0.03 μM). Kinetic studies revealed competitive inhibition by compound 6g, highlighting its potential as a lead candidate for treating tyrosinase-mediated hyperpigmentation. Additional evaluations showed that these compounds also effectively inhibited other enzymes involved in cancer progression, indicating their broad therapeutic potential. Molecular modeling studies against the tyrosinase enzyme (PDB: 4OUA) confirmed strong binding interactions, while structure-activity relationship analyses provided insights into their inhibitory mechanisms. Geometry optimization of the compounds, supporting their favorable molecular properties. Drug-likeness evaluations further validated the potential of these analogs as promising anti-tyrosinase agents. Overall, this study establishes compound 6g and its analogs as compelling candidates for further development in hyperpigmentation and cancer therapeutics.

The title compound (systematic name: 3-ferrocenylprop-2-en-1-one), [Fe(C 5 H 5 )(C 8 H 7 O)] ( I ), crystallizing in the space group P 2 1 2 1 2 1 , with a = 5.77599 (11) Å, b = 7.38297 (13) Å and c = 24.4180 (4) Å consists of fused ferrocene and acrylaldehyde moieties. In the crystal, C—H...O hydrogen bonds link the molecules into infinite chains propagating along the a -axis direction and C—H...π interactions help to consolidate the packing. Compound ( I ) is a polymorph of the previously reported form of ferrocenylacrylaldehyde [Imhof (2004). Acta Cryst. E 60 , m1234–m1236], which also crystallizes in space group P 2 1 2 1 2 1 with cell parameters a = 7.9192 (2) Å, b = 11.1648 (3) Å and c = 12.4204 (4) Å. The Hirshfeld surface analysis of ( I ) indicates that the most important contributions to the crystal packing are from H... (58.9%), H...C/C...H (22.6%) and H...O/O...H (17.5%) contacts. Computational methods revealed a C—H...O hydrogen-bonding energy of −10.9 kJ mol −1 .

The title compound, C13H14Cl2N2S, consists of di-chloro-phenyl and di-hydro-pyrimidine-thione rings, where the pyrimidine ring is in a flattened-boat conformation. In the crystal, N-H⋯S hydrogen bonds link the mol-ecules, enclosing R 2 2(8) ring motifs, into centrosymmetric dimers. Neither π-π stacking nor C-H⋯π(ring) inter-actions are observed. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are from H⋯H (40.8%), H⋯Cl/Cl⋯H (28.7%) and H⋯S/S⋯H (15.5%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 135.01 Å3 and 17.99%, showing the crystal packing is not compact. Computational methods indicated an N-H⋯S hydrogen-bonding energy of -58.2 kJ mol-1. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal cohesion is dominated by electrostatic energy contributions.

In the title molecule, C 25 H 21 N 5 O 2 , the benzyltriazole moiety and the phenyl portion of the 3-(2-oxo-2-phenylethyl) group are disordered over two sets of sites. In the crystal, layers of molecules parallel to the ab plane are generated by C—H...O and C—H...N hydrogen bonds, enclosing R 2 2 (10) and R 2 2 (16) ring motifs, and C—H...π(ring) interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (41.3%), H...C/C...H (31.1%), H...O/O...H (13.2%) and H...N/N...H (10.7%) interactions.

The title compound, C 4 H 4 N 6 S 5 , consists of two 1,3,4-thiadiazol-2-amine moieties bridged by a trisulfanediyl group [S—S—S = 107.98 (6)°]. The conformation is supported by an intramolecular π–π stacking interaction. In the crystal, N—H...N hydrogen bonds link the molecules, enclosing R 2 2 (8) and R 5 5 (31) ring motifs, into infinite channels/tubes propagating along the b -axis direction. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from S...S (33.6%) and H...N/N...H (32.8%) interactions.

A new oxime-barbiturate hydrazone ligand was synthesized from isonitrosophenyl hydrazine and 5-acetyl-1,3-dimethylbarbituric acid, and its Co(II) complex was prepared and characterized using elemental analysis, FT-IR (ATR), 1H NMR, UV-Vis spectroscopy, Maldi-TOF and single-crystal X-ray diffraction. The crystal structure confirmed a slightly distorted square-bipyramidal coordination geometry around the Co(II) center. Hirshfeld surface analysis indicated that H & sdot;& sdot;& sdot;H, H & sdot;& sdot;& sdot;O/O & sdot;& sdot;& sdot;H and H & sdot;& sdot;& sdot;C/C & sdot;& sdot;& sdot;H contacts dominate the packing, consistent with hydrogen bonding and van der Waals stabilization. DNA-binding studies showed that both the ligand and [Co(HL)2] interact with DNA through an intercalative mode, with the complex displaying higher affinity. Both compounds exhibited radical-mediated DNA cleavage, and the Co(II) complex acted as a potent catalytic inhibitor of topoisomerase II alpha, completely suppressing decatenation at 5 & micro;M. Cytotoxicity assays demonstrated that the complex shows stronger antiproliferative activity than cisplatin against LNCaP and CACO-2 cancer cells. These results highlight [Co(HL)2] as a promising metal-based anticancer candidate.

The racemic title compound {systematic name: 2,2-dichloro- N -[(1 R ,2 R )-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide}, C 11 H 12 Cl 2 N 2 O 5 , crystallizes in the space group P 1 . In the crystal, O—H...O, N—H...O and C—H...O hydrogen bonds link the molecules into a three-dimensional architecture, enclosing R 2 2 (14), R 2 2 (12), R 2 2 (10) and R 4 4 (4) loops. The title compound complements the known orthorhombic form of natural (homochiral) chloramphenicol [Acharya et al. (1979). Acta Cryst. B 35 , 1360–1363], which crystallizes in space group C 222 1 . The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...O/O...H (39.4%), H...H (21.7%), H...C/C...H (15.5%) and Cl...C/C...Cl (8.3%) interactions.

The title compound, C16H12N2 (I), crystallizes in the space group P21/c with one molecule in the asymmetric unit, in which the dihedral angles between the planes of the pyrazine ring and pendant phenyl rings are 53.12 (3) and 33.28 (3)°. In the crystal, pairwise C—H...N hydrogen bonds link the molecules into centrosymmetric dimers and aromatic π–π stacking interactions between the pyrazine rings of adjacent molecules and C—H...π interactions help to consolidatate the packing. Compound I is a polymorph of the previously reported form of 2,3-diphenylpyrazine [Kitano et al. (1983). Acta Cryst. C39, 136–139], which crystallizes in the space group C2/c with two molecules in the asymmetric unit. The Hirshfeld surfaces and energy frameworks of the two polymorphs are compared and the bonding modes of the molecules as ligands are surveyed.

The title compound, C4H4N6S5, consists of two 1,3,4-thia­diazol-2-amine moieties bridged by a tris­ulfanediyl group [S—S—S = 107.98 (6)°]. The conformation is supported by an intra­molecular π–π stacking inter­action. In the crystal, N—H⋯N hydrogen bonds link the mol­ecules, enclosing R22(8) and R55(31) ring motifs, into infinite channels/tubes propagating along the b-axis direction. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from S⋯S (33.6%) and H⋯N/N⋯H (32.8%) inter­actions.