Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Benzyl-2-phenyl-1H-benzimidazole-4,4'-(cyclo-hexane-1,1-di-yl)diphenol (1/1).

ABSTRACT: The asymmetric unit of the title co-crystal, C(20)H(16)N(2)·C(18)H(20)O(2), contains one mol-ecule of 4,4'-(cyclo-hexane-1,1-di-yl)diphenol (in which the cyclo-hexane ring adopts a chair conformation) and one mol-ecule of 1-benzyl-2-phenyl-1H-benzimidazole, which are paired through an O-H?N hydrogen bond. These pairs are further linked by inter-molecular O-H?O hydrogen bonds into chains along [010]. Weak inter-molecular C-H?O and C-H?? inter-actions further consolidate the crystal packing. The dihedral angles between the pendant phenyl rings and the benzimidazole ring are 86.9?(2) and 43.1?(2)°.

SUBMITTER: Ge C

PROVIDER: S-EPMC3152116 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Benzyl-2-phenyl-1H-benzimidazole-4,4'-(cyclo-hexane-1,1-di-yl)diphenol (1/1).

Ge Chunhua C Zhang Rui R Zhang Xiangdong X Li Su S

Acta crystallographica. Section E, Structure reports online 20110625 Pt 7

The asymmetric unit of the title co-crystal, C(20)H(16)N(2)·C(18)H(20)O(2), contains one mol-ecule of 4,4'-(cyclo-hexane-1,1-di-yl)diphenol (in which the cyclo-hexane ring adopts a chair conformation) and one mol-ecule of 1-benzyl-2-phenyl-1H-benzimidazole, which are paired through an O-H⋯N hydrogen bond. These pairs are further linked by inter-molecular O-H⋯O hydrogen bonds into chains along [010]. Weak inter-molecular C-H⋯O and C-H⋯π inter-actions further consolidate the crystal packing. The d ...[more]

PMID: 21837197

Similar Datasets

4,4'-(Cyclo-hexane-1,1-di-yl)diphenol methanol solvate.

Project description:The title compound, crystallized as a methanol solvate, C(18)H(20)O(2)·CH(3)OH, is an inter-mediate in the synthesis of the anti-lipidemic agent clinofibrate. Mol-ecules are packed together with the methanol solvent molecule via two O-H?O hydrogen bonds. The third O-H?O hydrogen bond is between neighboring 4,4'-(cyclo-hexane-1,1-di-yl)diphenol mol-ecules. The dihedral angle between two benzene rings planes is 81.69?(6).

| S-EPMC2968192 | biostudies-literature

4,4'-(Cyclo-hexane-1,1-di-yl)dianilinium dichloride monohydrate.

Project description:In the title compound, C(18)H(24)N(2) (2+)·2Cl(-)·H(2)O, both the cation and the water mol-ecule lie on a twofold crystallographic axis. In the cation, the two benzene rings are perpendicular to each other, making a symmetry-constrained dihedral angle of 90°. In the crystal, N-H⋯Cl, O-H⋯Cl and N-H⋯O hydrogen bonds result in the formation of a three-dimensional network.

| S-EPMC3200667 | biostudies-literature

4,4'-Dimethyl-2,2'-{[2,3,3a,4,5,6,7,7a-octa-hydro-1H-benzimidazole-1,3-di-yl]bis-(methyl-ene)}diphenol.

Project description:The asymmetric unit of the title compound, C23H30N2O2, contains one half-mol-ecule, with a twofold axis splitting the mol-ecule in two identical halves. The structure of the racemic mixture has been reported previously [Rivera et al. (2009 ▶) J. Chem. Crystallogr. 39, 827-830] but the enanti-omer reported here crystallized in the ortho-rhom-bic space group P21212 (Z = 2), whereas the racemate occurs in the triclinic space group P-1 (Z = 2). The observed mol-ecular conformation is stabilized by two intra-molecular O-H⋯N hydrogen bonds, which generate rings with graph-set motif S(6). In the crystal, mol-ecules are linked via non-classical C-H⋯O inter-actions, which stack the mol-ecules along the b axis.

| S-EPMC3772489 | biostudies-literature

(R,R)-4,4'-Dibromo-2,2'-[cyclo-hexane-1,2-diylbis(nitrilo-methyl-idyne)]diphenol.

Project description:The mol-ecule of the title compound, C(20)H(20)Br(2)N(2)O(2), lies on a twofold axis. It contains two stereogenic C atoms with R chirality and thus it is the enatiomerically pure R,R-diastereomer. There is an intra-molecular O-H?N hydrogen bond.

| S-EPMC2971247 | biostudies-literature

4,4'-Di-tert-butyl-2,2'-[(3aRS,7aRS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:In the title compound, C(29)H(42)N(2)O(2), the heterocyclic ring has a twist conformation. The cyclohexane ring adopts a chair conformation. The dihedral angle between the aromatic rings is 32.74?(6)°. The mol-ecular conformation is stabilized by two intramolecular O-H?N hydrogen bonds with graph-set motif S(6). The crystal packing is stabilized by C-H?O and C-H?? inter-actions.

| S-EPMC3247337 | biostudies-literature

Dibromido[1,1'-dibutyl-2,2'-(pentane-1,1-di-yl)di-1H-benzimidazole]-copper(II).

Project description:In the title compound, [CuBr(2)(C(27)H(36)N(4))], the Cu(II) ion exhibits a distorted tetra-hedral coordination geometry provided by two bromide ions and by chelation of two imine N-atom donors from a bis-(benzimidazole) ligand. Chelation results in a six-membered boat-shaped ring which links the benzimidazole groups. Each bis-(benzimidazole) fragment contains three n-butyl substituents, two of which have the expected trans conformation; the third exhibits the higher-energy cis conformation, an orientation consistent with several short intra-molecular C-H⋯Br inter-actions. Essentially planar (r.m.s. deviations of 0.0101 and 0.0183 Å) benzimidazole groups are oriented so as to give the bis-(benzimidazole) fragment a V-shaped appearance in profile with the cis and trans n-butyl groups directed to opposite sides of the planes. In the crystal, columns of mol-ecules along the b-axis direction form layers parallel to the (202) planes. Within a given column, the mol-ecules are linked by C-H⋯Br hydrogen bonds. The mol-ecules in adjacent columns are also linked by inter-molecular C-H⋯π interactions, forming a three-dimensional network.

| S-EPMC3007084 | biostudies-literature

4,4'-Difluoro-2,2'-{[(3aRS,7aRS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl]bis-(methyl-ene)]}diphenol.

Project description:In the crystal structure of the title compound, C(21)H(24)F(2)N(2)O(2), the two N atoms of the imidazolidine moiety are linked to the hy-droxy groups by intra-molecular O-H?N hydrogen-bonding inter-actions. The crystal studied was a racemic mixture of RR and SS enatiomers. The cyclo-hexane ring adopts a chair conformation and the imidazolidine group to which it is fused has a twisted envelope conformation.

| S-EPMC3120376 | biostudies-literature

4,4'-Diiodo-2,2'-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:In the crystal structure of the title compound, C(21)H(24)I(2)N(2)O(2), the two N atoms of the imidazolidine moiety are linked to the hy-droxy groups by intra-molecular O-H⋯N hydrogen-bonding inter-actions. The cyclo-hexane ring adopts a chair conformation and the heterocyclic ring to which it is fused has a twisted envelope conformation.

| S-EPMC3200707 | biostudies-literature

meso-4,4'-Difluoro-2,2'-{[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl]bis-(methyl-ene)}diphenol.

Project description:In the crystal structure of the title compound, C(21)H(24)F(2)N(2)O(2), there are two intra-molecular O-H?N hydrogen bonds involving the N atoms of the imidazolidine ring and the hy-droxy groups. The crystal studied was a meso compound obtained by the reaction of the aminal (2S,7R,11S,16R)-1,8,10,17-tetra-aza-penta-cyclo-[8.8.1.1(8,17).0(2,7).0(11,16)]cosane with 4-fluoro-phenol. The imidazolidine ring has a twisted conformation with a CH-CH-N-CH(2) torsion angle of 44.99?(14)° and, surprisingly, the lone pairs of the N atoms are disposed in a syn isomerism, making the title compound an exception to the typical 'rabbit-ear effect' in 1,2-diamines. In the crystal, molecules are linked via C-H?F hydrogen bonds, forming chains along the c-axis direction. These chains are linked via another C-H?F hydrogen bond, forming a three-dimensional network.

| S-EPMC3569752 | biostudies-literature

2,2'-[(E,E)-cis-(Cyclo-hexane-1,4-di-yl)bis-(nitrilo-methanylyl-idene)]diphenol.

Project description:In the title compound, C(20)H(22)N(2)O(2), the asymmetric unit contains two independent half-mol-ecules, which are both completed by crystallographic inversion symmetry. The cyclo-hexane rings of both mol-ecules adopt chair conformations; the N atoms are in equatorial orientations in one mol-ecule and in axial orientations in the other. Both mol-ecules feature two intra-molecular O-H?N hydrogen bonds, which generate S(6) rings.

| S-EPMC3379462 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data