Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 4-(4-nitro-phen-yl)-2-(trifluoro-meth-yl)pyrimido[1,2-a]benzimidazole-3-carboxyl-ate.

ABSTRACT: In the title compound, C(20)H(13)F(3)N(4)O(4), the fused pyrimido[1,2-a]benzimidazole ring system is nearly planar, with a maximum deviation from the mean plane of 0.126?(1)?Å. Mol-ecules are linked by C-H?N and C-H?O hydrogen bonds and by ?-? inter-actions with inter-planar distances of 3.2661?(6) and 3.2775?(6)?Å.

SUBMITTER: Yang FL

PROVIDER: S-EPMC2960121 | biostudies-literature | 2008 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 4-(4-nitro-phen-yl)-2-(trifluoro-meth-yl)pyrimido[1,2-a]benzimidazole-3-carboxyl-ate.

Yang Feng-Ling FL Li Gong-Chun GC Yao Chang-Sheng CS

Acta crystallographica. Section E, Structure reports online 20081129 Pt 12

In the title compound, C(20)H(13)F(3)N(4)O(4), the fused pyrimido[1,2-a]benzimidazole ring system is nearly planar, with a maximum deviation from the mean plane of 0.126 (1) Å. Mol-ecules are linked by C-H⋯N and C-H⋯O hydrogen bonds and by π-π inter-actions with inter-planar distances of 3.2661 (6) and 3.2775 (6) Å. ...[more]

PMID: 21581436

Similar Datasets

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

Project description:In the title compound, C(23)H(17)F(3)N(2)O(3), an intra-molecular C-H?F hydrogen bond generates an S(6) ring motif. The essentially planar 1H-benzimidazole ring system [maximum deviation = 0.021?(2)?Å] forms dihedral angles of 25.00?(10) and 62.53?(11)° with the trifluoro-meth-oxy-substituted benzene and phenyl rings, respectively. The twist of the ethyl acetate group from the least-squares plane of the 1H-benzimidazole ring system is defined by a C(=O)-O-C-C torsion angle of 79.5?(3)°. In the crystal, mol-ecules are linked into a two-dimensional network parallel to the bc plane by weak C-H?N and C-H?O hydrogen bonds. Weak C-H?? inter-actions also observed.

| S-EPMC3435731 | biostudies-literature

Ethyl 8-(4-nitro-phen-yl)imidazo[1,2-a]pyridine-7-carboxyl-ate.

Project description:In the title compound, C(16)H(13)N(3)O(4), the imidazo[1,2-a]pyridine and benzene rings make a dihedral angle of 56.21?(2)°. The crystal packing is stabilized by weak ?-? stacking inter-actions [centroid-centroid distances = 3.787?(2)?Å] and C-H?O inter-molecular hydrogen-bonding inter-actions.

| S-EPMC3011613 | biostudies-literature

Ethyl 4-{[1-(2,4-dichloro-benz-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}-8-(trifluoro-meth-yl)quinoline-3-carboxyl-ate.

Project description:In the title compound, C(23)H(17)Cl(2)F(3)N(4)O(3), the triazole ring makes dihedral angles of 50.27?(6) and 82.78?(7)° with the quinoline ring system and the dichloro-substituted benzene ring. The dihedral angle between the quinoline and dichloro-substituted benzene rings is 38.17?(4)°. In the crystal, mol-ecules are linked via C-H?N, C-H?F and C-H?O hydrogen bonds into a three-dimensional network. The crystal is further consolidated by C-H?? contacts to the triazole ring and inversion-related ?-? inter-actions between the benzene and pyridine rings of quinoline systems [centroid-centroid distance = 3.7037?(7)?Å].

| S-EPMC3470374 | biostudies-literature

Ethyl 1-(2,4-dichloro-benz-yl)-4-oxo-7-trifluoro-meth-yl-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(20)H(14)Cl(2)F(3)NO(3), the trifluromethyl group is disordered over two sets of sites in a 0.784?(10):0.216?(10) ratio. The quinoline ring system is essentially planar with a maximum deviation of 0.058?(2)?Å for the N atom and forms dihedral angles of 89.23?(11) and 8.13?(17)°, respectively with the mean planes of the benzene ring and the carboxyl-ate group. In the crystal, pairs of weak C-H?O and C-H?F hydrogen bonds link mol-ecules into centrosymmetric dimers. The crystal structure is further stabilized by weak ?-? [centroid-centroid distance = 3.624?(2)?Å] inter-actions.

| S-EPMC3275192 | biostudies-literature

Ethyl 2-methyl-4-phenyl-pyrido[1,2-a]benzimidazole-3-carboxyl-ate.

Project description:The title compound, C(21)H(18)N(2)O(2), was synthesized using a novel tandem annulation reaction between (1H-benzimidazol-2-yl)(phen-yl)methanone and (E)-ethyl 4-bromo-but-2-enoate under mild conditions. The dihedral angles between the mean planes of the five-membered imidazole ring and the pyridine, benzene and phenyl rings are 0.45?(6), 1.69?(1) and 70.96?(8)°, respectively. In the crystal, mol-ecules are linked through inter-molecular C-H?N hydrogen bonds.

| S-EPMC3247584 | biostudies-literature

Ethyl 5-meth-oxy-2-trifluoro-methyl-1H-indole-3-carboxyl-ate.

Project description:The title compound, C13H12F3NO3, is almost planar if one excludes the F atoms of the -CF3 group [maximum deviation for the other hetero atoms = 0.069?(1)?Å], and the dihedral angle between the pyrrole and benzene ring of the indole system is 2.54?(8)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, forming chains propagating along the a-axis direction. These chains are linked via C-H?O and C-H?F hydrogen bonds, forming a three-dimensional network.

| S-EPMC3588460 | biostudies-literature

Ethyl 1-[2-(morpholin-4-yl)eth-yl]-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimid-azole-5-carboxyl-ate.

Project description:In the title compound, C(23)H(24)F(3)N(3)O(3), the morpholine ring adopts a chair conformation. The benzimidazole ring is approximately planar, with a maximum deviation of 0.028?(1)?Å for one of the unsubstituted C atoms. The benzimidazole ring makes dihedral angles of 35.66?(4) and 75.45?(5)° with the attached phenyl and morpholine rings, respectively. In the crystal structure, adjacent mol-ecules are linked via C-H?F and C-H?O hydrogen bonds to form a two-dimensional network.

| S-EPMC3089142 | biostudies-literature

Ethyl 2-(4-meth-oxy-phen-yl)-1-[3-(2-oxopyrrolidin-1-yl)prop-yl]-1H-benzimidazole-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(24)H(27)N(3)O(4), contains two mol-ecules, A and B. The benzimidazole rings are essentially planar [maximum deviations = 0.0144?(10) and 0.0311?(8)?Å in A and B, respectively]. The dihedral angle between the benzimidazole mean plane and its attached benzene ring is 36.90?(5) ° for mol-ecule A and 51.40?(5) ° for mol-ecule B. In both mol-ecules, the pyrrolidine ring adopts an envelope conformation with a C atom as the flap. In molecule B, the flap C atom is disordered over two positions in a 0.711?(6):0.289?(6) ratio. In the crystal, C-H?O inter-actions link the mol-ecules, generating [100] chains. The crystal packing also features weak ?-? inter-actions between the imidazole and benzene rings [centroid-centroid distances = 3.8007?(7) and 3.8086?(7)?Å] and between the benzene rings [centroid-centroid distance = 3.7001?(7)?Å] and C-H?? inter-actions involving the benzene rings.

| S-EPMC3275001 | biostudies-literature

Ethyl 1-(2-hy-droxy-eth-yl)-2-(4-meth-oxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate monohydrate.

Project description:In the title mol-ecule, C(19)H(20)N(2)O(4)·H(2)O, the benzimidazole ring system is essentially planar [maximum deviation = 0.013?(11)?Å] and is inclined to the 4-meth-oxy-phenyl ring by 30.98?(5)°. In the crystal, O-H?O and O-H?N hydrogen bonds involving the water mol-ecule link neighbouring mol-ecules, forming a two-dimensional network lying parallel to the bc plane. There are also C-H?? and ?-? inter-actions present. The latter involve inversion-related benzimidazole rings with centroid-centroid distances of 3.5552?(8) and 3.7466?(8)?Å.

| S-EPMC3275179 | 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