Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Fluoro-phen-yl)-1-phenyl-1H-benzimidazole.

ABSTRACT: In the title mol-ecule, C(19)H(13)FN(2), the benzimidazole unit is close to planar [maximum deviation = 0.0342?(9)?Å] and forms dihedral angles of 58.94?(3) and 51.43?(3)° with the phenyl and fluoro-benzene rings, respectively; the dihedral angle between the phenyl and fluoro-benzene rings is 60.17?(6)°. In the crystal, three C-H?F hydrogen bonds and two weak C-H?? inter-actions involving the fused benzene ring lead to a three-dimensional architecture.

SUBMITTER: Jayamoorthy K

PROVIDER: S-EPMC3435725 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(4-Fluoro-phen-yl)-1-phenyl-1H-benzimidazole.

Jayamoorthy K K Rosepriya S S Thiruvalluvar A A Jayabharathi J J Butcher R J RJ

Acta crystallographica. Section E, Structure reports online 20120815 Pt 9

In the title mol-ecule, C(19)H(13)FN(2), the benzimidazole unit is close to planar [maximum deviation = 0.0342 (9) Å] and forms dihedral angles of 58.94 (3) and 51.43 (3)° with the phenyl and fluoro-benzene rings, respectively; the dihedral angle between the phenyl and fluoro-benzene rings is 60.17 (6)°. In the crystal, three C-H⋯F hydrogen bonds and two weak C-H⋯π inter-actions involving the fused benzene ring lead to a three-dimensional architecture. ...[more]

PMID: 22969596

Similar Datasets

2-(3,4-Di-fluoro-phen-yl)-1H-benzimidazole.

Project description:In the title mol-ecule, C13H8F2N2, the dihedral angle between the benzimidazole ring system and the di-fluoro-substituted benzene ring is 30.0?(1)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, forming chains along [010]. In addition, weak C-H?F hydrogen bonds connect chains into a two-dimensional network parallel to (001). A weak C-H?? inter-action is observed between an H atom of the benzimidazole ring sytem and the ? system of the di-fluoro-substituted benzene ring.

| S-EPMC3884342 | biostudies-literature

2-[4-(Tri-fluoro-meth-yl)phen-yl]-1H-benzimidazole.

Project description:In the title compound, C14H9F3N2, the mean planes of the benzimidazole ring system and the tri-fluoro-methyl-substituted benzene ring form a dihedral angle of 30.1?(1)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds into chains along [010]. Weak C-H?F hydrogen bonds and a weak C-H?? inter-action connect the chains into a two-dimensional network parallel to (001).

| S-EPMC4120605 | biostudies-literature

1-Phenyl-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimidazole.

Project description:In the title mol-ecule, C(20)H(13)F(3)N(2), the benzimidazole unit is close to being planar [maximum deviation = 0.012?(1)?Å] and forms dihedral angles of 31.43?(7) and 61.45?(9)° with the 4-(trifluoromethyl)phenyl and 1-phenyl rings, respectively; the dihedral angle between these rings is 60.94?(10)°. In the crystal, C-H?F hydrogen bonds link the mol-ecules into chains along the c-axis direction. The CF(3) group is rotationally disordered with an occupancy ratio of 0.557?(8):0.443?(8) for the F atoms.

| S-EPMC3569777 | biostudies-literature

5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)BrFN(2), the fluoro-substituted benzene ring is disordered over two orientations about the C-F bond and the C-C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516?(8):0.484?(8). The central pyrazole ring [maximum deviation = 0.035?(3)?Å] makes dihedral angles of 22.4?(2), 11.0?(2), 77.19?(16) and 7.44?(17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into a layer parallel to the bc plane through C-H?? inter-actions.

| S-EPMC3435702 | biostudies-literature

Ethyl 1-phenyl-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimidazole-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(23)H(17)F(3)N(2)O(2), contains two mol-ecules. In one of the mol-ecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05?(8) and 33.70?(8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24?(10)°. The corresponding values in the other mol-ecule are 58.40?(8), 25.90?(8) and 60.83?(10)°, respectively. In the crystal, mol-ecules are linked into chains along [100] by C-H?O and C-H?N hydrogen bonds. Aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.6700?(12)?Å] also occur.

| S-EPMC3379430 | biostudies-literature

Ethyl 2-(4-bromo-phen-yl)-1-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)BrN(2)O(2), the benzimidazole ring system is essentially planar, with a maximum deviation of 0.017?(1)?Å, and forms dihedral angles of 27.79?(6) and 64.43?(6)° with the phenyl and bromo-substituted benzene rings, respectively. In the crystal, mol-ecules are linked into one-dimensional chains along the a axis by weak C-H?O hydrogen bonds. Weak inter-molecular C-H?? inter-actions are also present.

| S-EPMC3379279 | biostudies-literature

Ethyl 2-(4-chloro-phen-yl)-1-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)ClN(2)O(2), the essentially planar benzimidazole ring system [maximum deviation = 0.012?(2)?Å] forms dihedral angles of 28.69?(6) and 63.65?(7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23?(8)°. In the crystal, mol-ecules are linked into a zigzag chain along the a axis by inter-molecular C-H?O hydrogen bonds. C-H?? inter-actions are also present.

| S-EPMC3379429 | biostudies-literature

Ethyl 1-sec-butyl-2-(4-fluoro-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(20)H(21)FN(2)O(2), the benzene ring and the benzimidazole ring system are inclined at a dihedral angle of 44.40?(9)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, forming a zigzag chain along the b-axis direction. An intra-molecular C-H?? inter-action is also observed.

| S-EPMC3247350 | biostudies-literature

4-(4-Fluoro-phen-yl)-1-methoxy-methyl-2-phenyl-1H-imidazole.

Project description:In the crystal structure of the title compound, C(17)H(15)FN(2)O, the mol-ecules form a three-dimensional network stabilized by ?-? inter-actions between two imidazole rings related by a centre of symmetry. The distance between the centroids is 3.5488?(8)?Å. The imidazole ring makes dihedral angles of 14.30?(7) and 33.39?(7)° with the 4-fluoro-phenyl ring and the phenyl ring, respectively.

| S-EPMC2971265 | biostudies-literature

3,5-Bis(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)F(2)N(2), the dihedral angle between the fluoro-phenyl groups is 66.34?(8)°, and the dihedral angle between the envelope-configured pyrazole group (N/N/C/C/C) and the benzene ring is 11.50?(9)°. The dihedral angles between the benzene and the two fluoro-substituted phenyl groups are 77.7?(6) and 16.7?(5)°. Weak C-H?? interactions contribute to the stability of the crystal structure.

| S-EPMC3007318 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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