Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Arumugam N

PROVIDER: S-EPMC2984033 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

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

Acta crystallographica. Section E, Structure reports online 20100306 Pt 4

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⋯π inter-actions. ...[more]

PMID: 21580619

Similar Datasets

Ethyl 1-tert-butyl-2-(4-hydr-oxy-3-methoxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(21)H(24)N(2)O(4), the benzimidazole ring system is almost planar, with a maximum deviation of 0.047?(1)?Å and makes a dihedral angle of 88.44?(5)° with the attached benzene ring. In the crystal, mol-ecules form infinite chains along the b axis by way of inter-molecular O-H?N and C-H?O inter-actions. Weak C-H?? also contribute to the stabilization of the crystal structure.

| S-EPMC2979157 | 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-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⋯π inter-actions.

| S-EPMC3008004 | biostudies-literature

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-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⋯π inter-action is also observed.

| S-EPMC3247350 | 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

1-(4-tert-Butyl-benz-yl)-2-(4-tert-butyl-phen-yl)-1H-benzimidazole.

Project description:In the mol-ecule of the title compound, C(28)H(32)N(2), the benzimidazole ring system is almost planar [maximum deviation = 0.0221 (15) Å] and forms dihedral angles of 85.86 (4) and 32.09 (6)° with the benzene rings. In the crystal structure, mol-ecules are linked into chains running parallel to the a axis by inter-molecular C-H⋯N hydrogen bonds. The methyl groups of a tert-butyl group are rotationally disordered over two positions with refined site-occupancy factors of 0.636 (4) and 0.364 (4).

| S-EPMC2971974 | 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

1-[(4-tert-Butyl-phen-yl)sulfon-yl]-1H-benzimidazole.

Project description:The title compound, C(17)H(18)N(2)O(2)S, was synthesized by aryl-sulfonyl-ation of 1-hy-droxy-methyl-1H-benzimidazole in the presence of triethyl-amine. The benzimidazole and benzene rings form a dihedral angle of 84.1 (1)°. The tert-butyl group was treated as rotationally disordered over two orientations in a 0.51 (2):0.49 (2) ratio. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains propagating in [010].

| S-EPMC3051969 | 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