Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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?? inter-action.

SUBMITTER: Abdel-Aziz HA

PROVIDER: S-EPMC3394045 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Abdel-Aziz Hatem A HA Chia Tze Shyang TS Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20120630 Pt 7

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. ...[more]

PMID: 22798910

Similar Datasets

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

Project description: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.

| S-EPMC2961837 | biostudies-other

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

4-(4-Chloro-phenyl-sulfan-yl)-1-[(E)-2-(4-chloro-phenyl-sulfan-yl)-1-phenyl-ethen-yl]-3-phenyl-1H-pyrazole.

Project description:In the title compound, C(29)H(20)Cl(2)N(2)S(2), the pyrazole ring adopts a planar conformation. The chlorophenyl rings are twisted from the pyrazole ring at angles of 52.74?(14) and 29.92?(13)°, respectively. The crystal structure is stabilized by C-H?N and C-H?? inter-actions.

| S-EPMC2959571 | 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

4-(Cyclo-hexyl-sulfan-yl)-1-[(E)-2-(cyclo-hexyl-sulfan-yl)-1-phenyl-ethen-yl]-3-phenyl-1H-pyrazole.

Project description:In the title compound, C(29)H(34)N(2)S(2), the pyrazole ring is planar and both cyclo-hexane rings adopt chair conformations. The dihedral angles between the pyrazole ring and the two benzene rings are 59.9?(2) and 19.8?(2)°. The conformation and packing of the mol-ecules in the unit cell are stabilized by a weak intra-molecular C-H?S and C-H?N interactions, in addition to van der Waals forces.

| S-EPMC2959566 | biostudies-literature

1-(4-Chloro-3-fluoro-phen-yl)-2-[(3-phenyl-isoquinolin-1-yl)sulfan-yl]ethanone.

Project description:In the title compound, C(23)H(15)ClFNOS, the isoquinoline system and the 4-chloro-3-fluoro-phenyl ring are aligned at 80.4?(1)°. The dihedral angle between the isoquinoline system and the pendant (unsubstituted) phenyl ring is 19.91?(1)°.

| S-EPMC2968360 | biostudies-literature

Ethyl 2-[(phenyl-sulfan-yl)meth-yl]-1-(phenyl-sulfon-yl)-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(24)H(21)NO(4)S(2), the phenyl rings form dihedral angles of 85.77?(9) and 85.22?(9)° and the ester group forms an angle of 12.61?(10)° with the indane ring. The mol-ecular structure is stabilized by weak intra-molecular C-H?O inter-actions.

| S-EPMC2960260 | biostudies-literature

3-Isobutyl-4-phenyl-sulfan-yl-1H-pyrazol-5-ol.

Project description:The asymmetric unit of the title compound, C(13)H(16)N(2)OS, contains two independent mol-ecules (A and B). The pyrazole ring [maximum deviations = 0.0049?(17)?Å in mol-ecule A and 0.0112?(19)?Å in mol-ecule B] makes a dihedral angle of 70.23?(11) and 73.18?(12)° with the phenyl ring in mol-ecules A and B, respectively. The isobutyl group in mol-ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858?(5):0.142?(5). In the crystal, mol-ecules A and B are linked via a pair of inter-molecular N-H?O hydrogen bonds, generating an R(2) (2)(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter-molecular N-H?O and weak C-H?S hydrogen bonds. The crystal is further stablized by weak ?-? inter-actions [centroid-centroid distances = 3.5698?(13) and 3.5287?(12)?Å].

| S-EPMC3051470 | 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