Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 1-sec-butyl-2-phenyl-1H-benzimidazole-5-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C(20)H(22)N(2)O(2), the benzimidazole ring system is essentially planar, with a maximum deviation of 0.024?(1)?Å. The dihedral angle between the phenyl and benzimidazole ring system is 43.71?(5)°. The atoms of the butyl group are disordered over two sets of sites with occupancies of 0.900?(4) and 0.100?(4). In the crystal structure, mol-ecules are connected by weak inter-molecular C-H?O hydrogen bonds, forming chains along the b axis. The crystal structure is further stabilized by C-H?? inter-actions.

SUBMITTER: Arumugam N

PROVIDER: S-EPMC2984087 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 1-sec-butyl-2-phenyl-1H-benzimidazole-5-carboxyl-ate.

Arumugam Natarajan N Abdul Rahim Aisyah Saad AS Abd Hamid Shafida S Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20100313 Pt 4

In the title mol-ecule, C(20)H(22)N(2)O(2), the benzimidazole ring system is essentially planar, with a maximum deviation of 0.024 (1) Å. The dihedral angle between the phenyl and benzimidazole ring system is 43.71 (5)°. The atoms of the butyl group are disordered over two sets of sites with occupancies of 0.900 (4) and 0.100 (4). In the crystal structure, mol-ecules are connected by weak inter-molecular C-H⋯O hydrogen bonds, forming chains along the b axis. The crystal structure is further stab ...[more]

PMID: 21580635

Similar Datasets

Ethyl 1-sec-butyl-2-p-tolyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(21)H(24)N(2)O(2), the butyl group is disordered over two orientations with refined site occupancies of 0.883?(3) and 0.117?(3). The dihedral angle between the mean plane of benzimidazole ring system and the benzene ring is 39.32?(4)° and the dihedral angle between the mean plane of carboxyl-ate group and the benzimidazole ring system is 6.87?(5)°. A weak intra-molecular C-H?? inter-action may have some influence on the conformation of the mol-ecule. In the crystal structure, mol-ecules are linked into infinite chains along the b axis by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2979236 | 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

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

Project description:In the title compound, C(20)H(21)ClN(2)O(2), the ethyl 1H-benzimidazole-5-carboxyl-ate ring system, excluding the methyl-ene and methyl H atoms, is almost planar, with a maximum deviation of 0.055?(1)?Å, and makes a dihedral angle of 40.63?(4)° with the benzene ring. The sec-butyl group is disordered over two positions, with refined site occupancies of 0.855?(4) and 0.145?(4). In the crystal, mol-ecules are linked into chains along [010] via inter-molecular C-H?O hydrogen bonds and are further inter-connected by C-H?Cl inter-actions into two-dimensional networks parallel to (001). The crystal structure is further consolidated by C-H?? inter-actions.

| S-EPMC3008004 | biostudies-literature

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

Project description:In the title mol-ecule, C(21)H(24)N(2)O(3), the dihedral angle between the benzene and imidazole rings is 66.33?(13)°. The imidazole ring is essentially planar, with a maximum deviation of 0.004?(2)?Å. In the crystal structure, mol-ecules are connected by weak C-H?O hydrogen bonds, forming chains along the b axis.

| S-EPMC2983837 | biostudies-other

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

Project description:In the title compound, C(20)H(21)BrN(2)O(2), the bromo-phenyl ring is twisted by 40.13?(8)° from the benzimidazole mean plane and the Br atom deviates by 0.753?(1)?Å from that plane. The sec-butyl group is disordered over two conformations in a 0.898?(5):0.102?(5) ratio. In the crystal, mol-ecules related by translation along [[Formula: see text]10] are linked into chains via weak C-H?Br hydrogen bonds.

| S-EPMC3239083 | biostudies-other

Ethyl 1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxyl-ate.

Project description:In the title compound, C(16)H(20)N(2)O(2), the pyrazole ring is essentially planar [maximum deviation = 0.008 (2) Å] and is inclined at an angle of 82.82 (10)° with respect to the phenyl ring. The crystal packing is consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers stacked along the a axis.

| S-EPMC3007952 | biostudies-literature

Ethyl 1-sec-butyl-2-(2-hydroxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate 0.25-hydrate.

Project description:In the title compound, C(20)H(22)N(2)O(3)·0.25H(2)O, the water mol-ecule (occupancy 0.25) is disordered across a crystallographic inversion center. The dihedral angle between the hydroxy-phenyl ring and the benzimidazole ring system is 59.31?(9)°. In the crystal structure, mol-ecules are connected by inter-molecular O-H?N and C-H?O hydrogen bonds. The crystal structure is further stabilized by a weak C-H?? inter-action involving the imidazole ring.

| S-EPMC2979540 | biostudies-other

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

Project description:In the title mol-ecule, C(21)H(24)N(2)O(3), the imidazole ring is essentially planar, with a maxium deviation of 0.015?(1)?Å. The dihedral angle between the benzene and imidazole rings is 65.47?(6)°. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N hydrogen bonds, forming zigzag chains along the c axis. The crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC2984033 | 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

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