In the title compound, C27H28O5, the aromatic ring of the 4-hexyl-oxybenzoyl moiety and the central benzoate ring are twisted relative to one another, subtending a dihedral angle of 39.7 (2)°. The pendant benzyl aromatic ring is nearly orthogonal to the central benzoate ring, forming a dihedral angle of 89.3 (2)°. The hex-yloxy chain adopts an extended, approximately all-anti conformation and two short intra-molecular C-H⋯O contacts are observed. In the extended structure, C-H⋯π inter-actions help to consolidate the packing. Hirshfeld surface analysis and the corresponding two-dimensional fingerprint plots indicate that H⋯H contacts constitute the largest contribution to the crystal surface, accounting for 55.4%, followed by C⋯H/H⋯C contacts (22.9%) and O⋯H/H⋯O contacts (16.3%).
The title structure, C6H10N5S+·Cl-, comprises two independent 4,6-di-amino-3-(prop-2-en-1-yl)-2-sulfanyl-idene-2,3-di-hydro-1,3,5-triazin-1-ium cations and two chloride anions. The propene groups assume different conformations in the two cations. The two independent cations are linked by two N-H⋯N hydrogen bonds, forming R 2 2(8) motifs. These hydrogen-bonded cation pairs are in turn bridged by the chloride anions through N-H⋯Cl contacts to neighbouring pairs.
In the crystal, enanti-omeric mol-ecules of C14H7BrF5NO2 are linked by C-H⋯O hydrogen bonds, forming layers parallel to the (101) plane. In addition, C-H⋯π inter-actions and Br⋯π contacts create layers parallel to the (101) plane. According to Hirshfeld surface analysis, the most important contributions to the crystal packing are F⋯H / H⋯F (32.4%), O⋯H / H⋯O (12.4%), F⋯F (11.5%), Br⋯F / F⋯Br (8.4%) and C⋯H / H⋯C (8.4%) inter-actions.
The title mol-ecule, C23H18ClNO2S·H2O, has a stable conformation with S(5) and S(6) rings formed by intra-molecular C-H⋯S and C-H⋯O hydrogen bonds. The water mol-ecule and the carboxyl oxygen atom of the main mol-ecule also make an O-H⋯O hydrogen bond. In the crystal, N-H⋯O, O-H⋯Cl, O-H⋯O and C-H⋯O hydrogen bonds connect mol-ecules to form a three-dimensional network. The mol-ecules are further connected by C-H⋯π inter-actions and face-to-face π-π inter-actions into layers parallel to the (001) plane.
Treatment of ammonium molybdate with tetra-ethyl-ammonium hydroxide produces tetra-ethyl-ammonium molybdate that can be recrystallized from aceto-nitrile/ether. The crystal structure reveals the dihydrate compound (C8H20N)2[MoO4]·2H2O. The presence of water mol-ecules in the structure is further supported by FTIR, which demonstrates the corresponding broad signal centered around 3225 cm-1. The supra-molecular structure of (Et4N)2[MoO4]·2H2O demonstrates two-dimensional layers of tetra-hedral molybdate mol-ecules bridged by water mol-ecules, with each Mo-oxo serving as a hydrogen-bond acceptor. The molybdate/water layers are spaced by the layers of disordered tetra-ethyl-ammonium counter-ions. The structural parameters of (Et4N)2[MoO4]·2H2O are presented at 100 and 200 K.
The copper-rich inter-metallic compounds CaCu5 and SrCu5 are isostructural but the isomorphous compound BaCu5 (barium penta-copper) has not been reported. The absence of any compound with the composition of BaCu5 in the Ba-Cu phase diagram has previously been attributed to much larger radius of Ba. The structure of BaCu5, which crystallizes in an ortho-rhom-bic cell (space group Pnma) with the rare SrZn5 structure type is now reported The structure is characterized by a zigzag arrangement of infinite Ba chains ensconced in a Cu matrix. The Ba atom and three Cu atoms lie on special positions with m site symmetry and one Cu atom lies on a general crystallographic position.
The solid-state structures of N-ethyl-4-hy-droxy-tryptamine (4-HO-NET) {systematic name: 3-[2-(ethyl-amino)-eth-yl]-1H-indol-4-ol}, C12H16N2O, and 4-hy-droxy-N-propyl-tryptamine (4-HO-NPT) {systematic name: 3-[2-(propyl-amino)-eth-yl]-1H-indol-4-ol}, C13H18N2O, are reported. Both compounds possess a single tryptamine mol-ecule in the asymmetric unit that exhibits an inter-nal O-H⋯N hydrogen bond. In the extended structures, the mol-ecules are linked by N-H⋯O hydrogen bonds to form infinite chains along [001] for 4-HO-NET and along [101] for 4-HO-NPT.
The title salt, C4H12N2 2+·2C7H3Br2O2 -, crystallizes in the monoclinic space group P21/c with Z = 4. The asymmetric unit comprises one-half of a piperazine-1,4-diium dication, located about an inversion center, and one 2,5-di-bromo-benzoate anion. In the dication, both nitro-gen atoms of the piperazine ring are protonated, while the 2,5-di-bromo-benzoic acid is deprotonated at the carboxyl group. The proton is transferred from the acid to the piperazine mol-ecule, resulting in the formation of the ionic salt. Charge neutrality is achieved by the presence of one dication for every two monobasic 2,5-di-bromo-benzoate anions. The piperazine ring adopts a chair conformation. The cations and anions are linked via N-H⋯O and N-H⋯Br hydrogen bonds, in which the carboxyl-ate O atoms and Br atoms act as acceptors. These inter-actions (N-H⋯O/Br), together with additional C-H⋯Br contacts, contribute to the cohesion of the crystal structure. The resulting supra-molecular architecture is analyzed in detail. Hirshfeld surface (HS) analysis, supported by two-dimensional fingerprint plots, indicates that H⋯O/O⋯H (47.5%) and H⋯Br/Br⋯H (34.0%) contacts are the major contributors for the cation, whereas H⋯Br/Br⋯H (31.6%) and H⋯O/O⋯H (21.4%) inter-actions dominate for the anion.
The title mol-ecule, C26H22N6OS, has a stable conformation due to two intra-molecular N-H⋯·N hydrogen bonds that produce fused S(5) and S(6) rings. Layers parallel to the (010) plane are formed in the crystal by inter-molecular C-H⋯O and C-H⋯N hydrogen bonding. Additionally, C-H⋯π and π-π [centroid-to-centroid distance = 3.7380 (12) Å] inter-actions link the mol-ecules, creating ribbons along the a-axis direction. The inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, which revealed the relative contributions of H⋯H (48.6%), C⋯H/H⋯C (18.8%), and N⋯H/H⋯N (12.0%) contacts to the crystal packing.
The title compound, C15H15NO2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. One of the methyl-ene C atoms in the cyclo-hexene ring in mol-ecule A was refined as disordered over two sites in a 0.818 (5) to 0.182 (5) ratio. In the crystal, pairwise N-H⋯O hydrogen bonds generate centrosymmetric A + A and B + B dimers characterized by R 2 2(10) loops and the dimers are linked by A + B and B + A C-H⋯O and C-H⋯π inter-actions. Aromatic π-π stacking inter-actions are also present and together, the inter-molecular inter-actions generate a three-dimensional network.
The title compound, C9H9ClN2OS, consists of a chloro-phenyl ring and acetyl moiety bridged over a thio-urea functional group. The dihedral angle between the acetyl group and the planar thio-urea group is 1.9 (5)°, and they are oriented at dihedral angles of 57.9 (5) and 59.77 (16)°, respectively, with respect to the phenyl ring. An intra-molecular N-H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, N-H⋯S and N-H⋯O hydrogen bonds link the mol-ecules, enclosing R 2 2(8) and R 2 2(12) ring motifs, into infinite chains along the a-axis direction. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are H⋯H (31.1%), H⋯Cl/Cl⋯H (16.9%), H⋯S/S⋯H (14.4%), H⋯C/C⋯H (12.9%) and H⋯O/O⋯H (9.4%) inter-actions. Computational methods revealed N-H⋯S and N-H⋯O hydrogen-bonding energies of -13.8 and -10.1 kJ mol-1, respectively. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal stabilization is dominated by dispersion energy contributions.
The title compound, 2C8H20N+·B12C12N12 2-, was prepared using microwave-promoted cross-coupling and crystallized from an aceto-nitrile-water solution. The structure was determined at 101 K, indicating the title compound crystallizes in the trigonal space group P3 and features a B12(CN)12 2- subunit with nearly icosa-hedral symmetry. The anionic subunit interacts with the Et4N+ cation in the structure by multiple weak Csp 3-H⋯N hydrogen bonds between CN groups on the anion and methyl and methyl-ene H atoms on the cation.
The crystal structure of the 3:1 urea-benzene-1,3,5-tri-carb-oxy-lic acid (trimesic acid) co-crystal, C9H6O6·3CH4N2O, has been redetermined by X-ray powder diffraction data exploiting simulated annealing in direct space followed by Rietveld refinement. The compound crystallizes in the monoclinic space group P21/c. The structure consists of hydrogen-bonded assemblies formed by one trimesic acid mol-ecule and three urea mol-ecules. Two urea mol-ecules are approximately coplanar with the aromatic acid mol-ecule, whereas the third is oriented nearly perpendicular to such planes and links adjacent layers into a three-dimensional hydrogen-bonded network. The present study provides a deeper insight of the inter-molecular inter-actions by the means of Hirshfeld surface analysis, and supplies the preparation method and the atomic coordinates of the structure, which were not present in the original work [Videnova-Adrabinska (1996 ▸). J. Mol. Struct. 374, 199-222].
The title compound (systematic name: 3-ferrocenylprop-2-en-1-one), [Fe(C5H5)(C8H7O)] (I), crystallizing in the space group P212121, 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 mol-ecules into infinite chains propagating along the a-axis direction and C-H⋯π inter-actions help to consolidate the packing. Compound (I) is a polymorph of the previously reported form of ferrocenylacrylaldehyde [Imhof (2004 ▸). Acta Cryst. E60, m1234-m1236], which also crystallizes in space group P212121 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.
A lanthanum-based complex, heptaaqua(3,4,5,6-tetrabromobenzene-1,2-dicarboxylato)(3,4,5,6-tetrabromo-2-carboxybenzoato)lanthanum(III), [La(C8Br4O4)(C8HBr4O4)(H2O)7] or [La(tbpa)(Htbpa)(H2O)7], where H2tbpa is 3,4,5,6-tetra-bromo-phthalic acid, was prepared by microwave-assisted reaction between lanthanum chloride and 3,4,5,6-tetra-bromo-benzene-1,2-di-carb-oxy-lic or tetra-bromo-phthalic acid in water. The La3+ is nine-coordinated by seven oxygen atoms from coordinated water mol-ecules and two oxygen atoms from two different ligands in a slightly distorted D 3h spherical tricapped trigonal prismatic geometry. The crystal packing features a hydrogen-bonding network and Br⋯Br inter-actions.
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 reaction of the Schiff base ligand N-[(2-hy-droxy-naphthalen-1-yl)methyl-idene]alanine, H2 L, with di-chloro-diorganosilicon compounds, Cl2SiR 2, yields silicon complexes LSiR 2. The crystal structure analyses of (RS)-dimethyl{N-[(2-oxidonaphthalen-1-yl)methyl-idene]alaninato}silicon, C16H17NO3Si, (1), (RS)-di-ethenyl{N-[(2-oxidonaphthalen-1-yl)methyl-idene]alaninato}silicon, C18H17NO3Si, (2), and (RS)-methyl-{N-[(2-oxidonaphthalen-1-yl)methyl-idene]alaninato}phenylsilicon chloroform hemisolvate, 2(C21H19NO3Si)·CHCl3, (3), allow a detailed analysis of the coordination geometries of the penta-coordinated silicon complexes. All three complexes adopt a distorted trigonal-bipyramidal coordination geometry. The apical positions in these coordination polyhedra are occupied by the oxygen atoms O1 and O2, whereas the equatorial positions are occupied by the nitro-gen atoms N1 and the carbon atoms of the organic groups at the silicon atom. In all three compounds, the O3 oxygen atoms inter-act in bifurcated C-H⋯O inter-actions with the imine hydrogen atoms, leading to stable zigzag chains. Differences between the three structures are found in the support of this inter-action via other C-H⋯O or aryl inter-actions. While 1 exhibits π-π stacking, 2 and 3 shows C-H⋯π contacts. This study demonstrates the ability of the H2 L ligand to form hypercoordinate silicon complexes.
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, C 7 H 7 N 2 + ·Cl − ·H 2 O, crystallizes in the orthorhombic space group Pnma . The organic molecule lies on a crystallographic mirror plane, resulting in an asymmetric unit comprising one-half of a benzimidazolium cation. The crystal packing features N—H...Cl, O—H...O, and O—H...Cl hydrogen bonds, which connect the ionic and neutral components into a three-dimensional supramolecular framework. The compound was obtained serendipitously during investigations of reactions involving NbCl 5 and o -phenylenediamine.
The title compound, C 6 H 8 N + ·C 8 H 4 NO 6 − ·H 2 O, crystallizes in the monoclinic crystal space group C 2/ c . An N—H...O hydrogen bond is observed between the 3-methylpyridinium cation and the 5-nitroisophthalate anion. The crystal packing is consolidated by an extensive network of intermolecular O—H...O, N—H...O, and C—H...O hydrogen bonds, further reinforced by π–π interactions.
