Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(1H-Benzimidazol-1-yl)-1-phenyl-ethanone.

ABSTRACT: In the mol-ecule of the title compound, C(15)H(12)N(2)O, the planar benzimidazole system is oriented at a dihedral angle of 80.43?(5)° with respect to the phenyl ring. In the crystal structure, non-classical inter-molecular C-H?N and C-H?O hydrogen bonds link the mol-ecules into layers parallel to the ab plane.

SUBMITTER: Ozel Guven O

PROVIDER: S-EPMC2961837 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(1H-Benzimidazol-1-yl)-1-phenyl-ethanone.

Ozel Güven Ozden O Erdoğan Taner T Coles Simon J SJ Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20080628 Pt 7

In the mol-ecule of the title compound, C(15)H(12)N(2)O, the planar benzimidazole system is oriented at a dihedral angle of 80.43 (5)° with respect to the phenyl ring. In the crystal structure, non-classical inter-molecular C-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the ab plane. ...[more]

PMID: 21202976

Similar Datasets

2-[(1H-Benzimidazol-2-yl)sulfan-yl]-1-phenyl-ethanone.

Project description:The title compound, C(15)H(12)N(2)OS, adopts a twisted V-shape, with the S atom as the pivot. The benzimidazole ring system [maximum deviation = 0.015 (1) Å] makes a dihedral angle of 78.56 (7)° with the phenyl ring. The O atom of the ketone group is close to coplanar with its adjacent ring [O-C-C-C torsion angle = 11.0 (2)°]. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds into an infinite chain along [001]. The crystal packing also features a C-H⋯π inter-action.

| S-EPMC3394045 | biostudies-literature

1-(1-Benzyl-1H-benzimidazol-2-yl)ethanone.

Project description:In the title compound, C16H14N2O, the benzimidazole ring system is essentially planar. The planes of the benzene rings make a dihedral angle of 85.92 (8)°. In the crystal, neighbouring molecule are connected into paris along the c axis by weak C-H⋯O interactions and the connected pairs are expanded through C-H⋯N hydrogen bonds and C-H⋯π interactions along the b axis.

| S-EPMC3588942 | biostudies-literature

2-(1H-Benzimidazol-1-yl)-1-(2-fur-yl)ethanone O-ethyl-oxime.

Project description:In the mol-ecule of the title compound, C(15)H(15)N(3)O(2), the planar benzimidazole ring system [maximum deviation = 0.023?(2)?Å] is oriented at a dihedral angle of 74.21?(5)° with respect to the furan ring. In the crystal structure, inter-molecular C-H?N inter-actions link the mol-ecules into centrosymmetric R(2) (2)(18) dimers. In addition, the structure is stabilized by ?-? contacts between parallel imidazole rings [centroid-centroid distance = 3.726?(1)?Å] and a weak C-H?? inter-action.

| S-EPMC2969343 | biostudies-literature

2-(1H-Benzimidazol-1-yl)-1-(2-furyl)ethanone O-propyloxime.

Project description:In the mol-ecule of the title compound, C(16)H(17)N(3)O(2), the planar benzimidazole ring system [maximum deviation = 0.013?(1)?Å] is oriented at a dihedral angle of 75.32?(4)° with respect to the furan ring. An intra-molecular C-H?O inter-action results in the formation of a planar six-membered ring [maximum deviation = 0.019?(15)?Å], which is oriented at a dihedral angle of 1.91?(3)° with respect to the adjacent furan ring. In the crystal structure, inter-molecular C-H?N inter-actions link the mol-ecules into centrosymmetric R(2) (2)(18) dimers. In addition, the structure is stabilized by ?-? contacts between the imidazole rings [centroid-centroid distance = 3.5307?(8)?Å] and weak C-H?? inter-actions.

| S-EPMC2969417 | biostudies-literature

2-(1-Phenyl-1H-benzimidazol-2-yl)phenol.

Project description:In the title mol-ecule, C19H14N2O, the benzimidazole unit is close to being planar [maximum deviation = 0.0253?(11)?Å] and forms dihedral angles of 68.98?(6) and 20.38?(7)° with the adjacent phenyl and benzene rings; the dihedral angle between the latter two planes is 64.30?(7)°. An intra-molecular O-H?N hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?N and C-H?O hydrogen bonds, and consolidated into a three-dimensional architecture by ?-? stacking inter-actions, with a centroid-centroid distance of 3.8428?(12)?Å.

| S-EPMC3588362 | biostudies-literature

1-(1,5-Diphenyl-4-phenyl-sulfonyl-1H-pyrazol-3-yl)ethanone.

Project description:The asymmetric unit of the title compound, C(23)H(18)N(2)O(3)S, contains two mol-ecules with comparable geometries. In one mol-ecule, the pyrazole ring forms dihedral angles of 61.65 (11), 47.88 (11) and 63.20 (14)° with the three benzene rings. The corresponding values for the other mol-ecule are 77.19 (11), 43.55 (11) and 63.56 (15)°. In the crystal, both mol-ecules are linked into inversion dimers by pairs of C-H⋯S hydrogen bonds, generating R(2) (2)(14) loops in each case.

| S-EPMC3435738 | biostudies-literature

1-[5-(Anthracen-9-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(25)H(20)N(2)O, the pyrazoline ring is nearly planar [maximum atomic deviation = 0.0254?(17)?Å]; but the anthracene ring system is distorted from a coplanar structure [maximum atomic deviation = 0.181?(3)?Å], the dihedral angle between the outer benzene rings being 10.68?(13)°. The pyrazoline ring is almost perpendicular to the mean plane of the anthracene ring system [dihedral angle = 76.94?(8)°], but nearly coplanar with the phenyl ring [dihedral angle = 1.63?(7)°]. ?-? stacking is observed between parallel benzene rings of adjacent anthracene units, the face-to-face distance being 3.27?(3)?Å. Weak intra-molecular C-H?N hydrogen bonding also occurs.

| S-EPMC3050129 | biostudies-literature

1-(5-Hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-1-yl)ethanone.

Project description:The crystal structure of the title compound, C(12)H(9)F(3)N(2)O(2), contains two independent mol-ecules in the asymmetric unit. The mol-ecules are chemically identical but exhibit a significant difference in the dihedral angles between the mean planes of the phenyl and pyrazole rings, with values of of 11.62?(13) and 18.17?(11)°. Moreover, the trifluoro-methyl group in one of the mol-ecules shows rotational disorder of the F atoms, with site occupancy factors of 0.929?(6) and 0.071?(6). The hydroxyl group in each of the mol-ecules shows a strong intra-molecular hydrogen bond with the carbonyl O atom, forming a six-membered ring and forcing the formyl group and pyrazole ring to be coplanarshowing C-C-C-O torsion angles of ?0.3(5)o and 0.°. Weak inter-molecular C-H?O and C-H?F inter-actions contribute to the stabilization of the crystal packing.

| S-EPMC2980148 | biostudies-literature

1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20?(5)°. In the crystal, a pair of C-H?O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H?? inter-actions and by a ?-? inter-action with a centroid-centroid distance of 3.7379?(6)?Å.

| S-EPMC3435661 | biostudies-literature

2-(1H-Benzimidazol-1-yl)-1-(2-fur-yl)ethanone O-isopropyl-oxime.

Project description:In the mol-ecule of the title compound, C(16)H(17)N(3)O(2), the planar benzimidazole ring system [maximum deviation = 0.015?(2)?Å] is oriented at a dihedral angle of 72.17?(4)° with respect to the furan ring. An intra-molecular C-H?O inter-action results in the formation of a six-membered ring having an envelope conformation. In the crystal structure, inter-molecular C-H?N inter-actions link the mol-ecules into centrosymmetric R(2) (2)(18) dimers.

| S-EPMC2969188 | biostudies-other

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