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 title compound, C 12 H 8 ClNO, is a pharmaceutical impurity and possible intermediate in the synthesis of carbinoxamine. The aromatic rings of the molecule twist relative to one another resulting in an interplanar angle of 38.1 (1)°. In the extended structure, the molecules are packed into rippled sheets with offset face-to-face stacking of each aromatic ring with the equivalent ring in the neighboring molecule.
The solid-state structures of 4-hydroxy- N , N -diethyltryptammonium (4-HO-DET) hydrofumarate {systematic name: diethyl[2-(4-hydroxy-1 H -indol-3-yl)ethyl]azanium 3-carboxyprop-2-enoate}, C 14 H 21 N 2 O + ·C 4 H 3 O 4 − , and 4-acetoxy- N , N -diethyltryptammonium (4-AcO-DET) fumarate/fumaric acid {systematic name: bis{[2-(4-acetoxy-1 H -indol-3-yl)ethyl]diethylazanium} but-2-enedioate–( E )-butenedioic acid (1/1)}, 2C 16 H 23 N 2 O 2+ ·C 4 H 2 O 4 2− ·C 4 H 4 O 4 , were determined by single-crystal X-ray diffraction. The 4-HO-DET structure exhibits a single tryptammonium cation and a single hydrofumarate anion in the asymmetric unit. The ions are joined together by N—H...O and O—H...O hydrogen bonds in two-dimensional sheets lying in the (001) plane. The 4-AcO-DET structure exhibits a single tryptammonium cation, half of a fumarate dianion and half of a fumaric acid molecule in the asymmetric unit. The ions and molecules are joined together by N—H...O and O—H...O hydrogen bonds in an infinite three-dimensional network.
The title compound, C 15 H 13 NO 4 , is an analog of a well-known cytotoxic molecule, canthardin. The compound possesses a 3/5/5/5 contiguous stereo-defined ring network, which features cyclic furan, oxirane and cyclic carboxamide moieties. The flexibility of the N -benzyl unit allows for supramolecular chiral (but racemic) packing in the extended crystal structure. The intermolecular interactions in the crystal are dominated by H...H and O...H van der Waals interactions, as shown by Hirshfeld analysis.
