ABSTRACT: In the title compound, C(16)H(14)N(2)O(3)·4H(2)O, the dihedral angle between the mean planes of the benzimidazole ring system and benzene ring is 2.9?(1)°. The aldehyde group is disordered over two sets of sites with refined occupancies of 0.559?(4) and 0.441?(4). In the crystal, extensive inter-molecular O-H?O, O-H?N and N-H?O hydrogen bonds in concert with weak ?-? stacking inter-actions [centroid-centroid distances = 3.6104?(9), 3.6288?(9) and 3.9167?(10)?Å] create a three-dimensional network.
Project description:In the title compound, C(16)H(14)O(3), the ring O atom and the two adjacent non-fused C atoms, as well as the attached phenyl ring, exhibit static disorder [occupancy ratio 0.559?(12):0.441?(12)]. The crystal packing features ?-? [centroid-centroid distance = 3.912?(1)?Å] and C-H?? inter-actions.
Project description:In the title compound, C(17)H(16)N(2)O(3)·3H(2)O, the dihedral angle between the mean planes of the benzene and benzimidazole systems is 26.2?(3)°. These groups are slightly twisted around the eth-oxy-methane unit [C-C-O-C torsion angle = 177.64?(15)°]. The crystal packing is stabilized by N-H?O, O-H?N and O-H?O hydrogen-bond inter-actions involving the water mol-ecules. Weak ?-? stacking inter-actions [centroid-centroid distances = 3.7943?(7), 3.6919?(13) and 3.7533?(14)?Å] contribute to the mol-ecular stability.
Project description:The title compound, C14H12FN3O, adopts an E conformation with respect to the azomethine bond. The pyridyl and fluoro-benzene rings make dihedral angles of 38.58?(6) and 41.61?(5)° respectively with the central C(=O)N2CC unit, resulting in a non-planar mol-ecule. The inter-molecular inter-actions comprise two classical N-H?O and N-H?N hydrogen bonds and four non-classical C-H?O and C-H?F hydrogen bonds. These inter-actions are augmented by a weak ?-? inter-action between the benzene and pyridyl rings of neighbouring mol-ecules, with a centroid-centroid distance of 3.9226?(10)?Å. This leads to a three-dimensional supra-molecular assembly in the crystal system. The F atom is disordered over two sites in a 0.559?(3): 0.441?(3) ratio, through a 180° rotation of the fluoro-benzene ring.
Project description:The title compound, C(7)H(5)NO(4), is essentially planar, with a maximum deviation from the mean plane of 0.0116?(11)?Å for the hydr-oxy O atom. The mol-ecular and crystal structure are stabilized by intra- and inter-molecular inter-actions. An intra-molecular O-H?O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The C-H?O inter-actions result in the formation of C(5) chains and R(2) (2)(8) rings forming an approximately planar network parallel to (10). These planes are inter-connected through ?-? inter-actions [centroid-centroid distance 3.582?(2)?Å].
Project description:The mol-ecule of the title compound, C(23)H(20)Br(2)O(4), adopts a Z conformation as a result of inter-molecular C-H?Br bonding. One benzene ring, with the structure R-CHBr(2), makes a dihedral angle of 63.0?(2)° with the other benzene ring attached to the aldehyde group. Inter-molecular ?-? stacking inter-actions [centroid-centroid distance = 3.698?(4)?Å] and a weak C-H?Br contact is present in the crystal structure.
Project description:In the title salt, C(18)H(19)N(4)O(+)·PF(6) (-), the dihedral angle between the benzimidazolium and benzimidazole ring systems is 16.24?(2)°. In the cation, a ?-? inter-action is observed between the imidazolium ring and the benzene ring of the benzimidazole ring system [centroid-centroid distance = 3.5713?(11)?Å]. The PF(6) (-) ion is disordered over two sites, with occupancies of 0.895?(2) and 0.105?(2). In the crystal structure, pairs of N-H?N hydrogen bonds link the cations, forming centrosymmetric dimers. The dimers are linked via ?-? inter-actions [centroid-centroid distance = 3.5606?(11)?Å]. In addition, C-H?F hydrogen bonds are observed.
Project description:In the title compound, C14H13NOS2, the atoms of the allyl group are disordered over two sets of sites, with an occupancy ratio of 0.559?(10):0.441?(10). The rhodanine ring makes a dihedral angle of 5.51?(12)° with the mean plane through the p-tolyl group. There are no specific inter-molecular inter-actions in the crystal packing.
Project description:In the title compound, C(20)H(15)F(6)N(3)O(2), the quinoline ring system is almost coplanar with the benzene ring; the dihedral angle between the two planes is 2.31?(8)°. The crystal structure displays an inter-molecular C-H?F hydrogen bond. In addition, a weak ?-? inter-action is observed between the unfused benzene ring and the benzene ring of quinoline, with a centroid-centroid distance of 3.586?(1)?Å.
Project description:In the title mol-ecule, C10H8O2, all non-H atoms are essentailly coplanar (r.m.s. deviation = 0.0192?Å), indicating an effective conjugation of the carbonyl group, the benzene ring and the lone pair of the propyn-yloxy O atom. In the crystal, ?-? stacking inter-actions [centroid-centroid distance = 3.5585?(15)?Å] connect mol-ecules into inversion dimers which are linked by Csp-H?O=C hydrogen bonds, forming a ladder-like structure.
Project description:There are two conformationally similar mol-ecules in the asymmetric unit of he title compound, C18H18O4, in which the dihedral angles between the benzene rings are 23.54?(12) and 31.11?(12)°. In the crystal, C-H?? inter-actions (minimum H?ring centroid distance = 2.66?Å) link the mol-ecules into a layered structure extending down a.