Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Bromo-2-(thio-phen-2-yl)-1-(thio-phen-2-ylmeth-yl)-1H-benzimidazole.

ABSTRACT: There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(11)BrN(2)S(2). In the crystal, weak C-H?N hydrogen bonds and C-H?thio-phene ring inter-actions link the mol-ecules into chains along [100]. The structure exhibits disorder of the 2-thio-phen-2-yl substituent of one of the symmetry-unique mol-ecules with a major:minor component ratio of 0.914?(3):0.086?(3).

SUBMITTER: Geiger DK

PROVIDER: S-EPMC3515228 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Bromo-2-(thio-phen-2-yl)-1-(thio-phen-2-ylmeth-yl)-1H-benzimidazole.

Geiger David K DK Destefano Matthew R MR

Acta crystallographica. Section E, Structure reports online 20121013 Pt 11

There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(11)BrN(2)S(2). In the crystal, weak C-H⋯N hydrogen bonds and C-H⋯thio-phene ring inter-actions link the mol-ecules into chains along [100]. The structure exhibits disorder of the 2-thio-phen-2-yl substituent of one of the symmetry-unique mol-ecules with a major:minor component ratio of 0.914 (3):0.086 (3). ...[more]

PMID: 23284448

Similar Datasets

2-(Thio-phen-2-yl)-1-(thio-phen-2-ylmeth-yl)-1H-benzimidazole.

Project description:In the title compound, C(16)H(12)N(2)S(2), the thio-phene groups are rotationally disordered over two sets of sites, by approximately 180°, with occupancy ratios of 0.916?(2):0.084?(2) and 0.903?(2):0.097?(2). The major components of the thio-phene and methyl-ene substituted thio-phene rings are canted by 24.06?(12) and 85.07?(10)°, respectively, from the benzimidazole ring system plane and the dihedral angle between the major component thio-phene ring planes is 84.90?(14)°. In the crystal, there is a weak C-H?N hydrogen bond which links mol-ecules into chains.

| S-EPMC3275178 | biostudies-literature

4-Bromo-2-(5-bromo-thio-phen-2-yl)-1-[(5-bromo-thio-phen-2-yl)meth-yl]-5,6-dimethyl-1H-benzimidazole.

Project description:The title compound, C18H13Br3N2S2, was obtained via the reaction of N-bromo-succinamide with 5,6-dimethyl-2-(thio-phen-2-yl)-1-[(thio-phen-2-yl)meth-yl]-1H-benzimidazole. The compound exhibits rotational disorder of the 5-bromo-thio-phen-2-yl substituent with a refined major:minor occupancy ratio of 0.876?(7):0.124?(7). The 5-bromo-thio-phen-2-yl mean plane is canted to the benzimidazole plane by 20.0?(4) and 21?(4)° in the major and minor components, respectively. In the crystal, weak C-H?N inter-actions link the mol-ecules into infinite C(7) chains along the 21 axes.

| S-EPMC3998606 | biostudies-literature

5-Chloro-2-(thio-phen-2-yl)-1-(thio-phen-2-ylmeth-yl)-1H-benzimidazole-6-chloro-2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzimidazole (0.94/0.06).

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C16H11ClN2S2. The structure exhibits rotational disorder of the 2-thio-phen-2-yl substituent in each of the unique mol-ecules with a major:minor component ratio of 0.927?(2):0.073?(2). For one of the symmetry-unique molecules, 6.0?(2)% of the sites are occupied by the 6-chloro-isomer. The major component thio-phene rings make dihedral angles of 38.90?(12) and 36.32?(11)° with the benzimidazole rings in the two independent mol-ecules. In the crystal, mol-ecules are linked into chains parallel to [100] via weak C-H?N inter-actions.

| S-EPMC3790407 | biostudies-literature

1-(4-Bromo-benz-yl)-2-(4-bromo-phen-yl)-1H-benzimidazole.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C20H14Br2N2. In the first, the dihedral angles between the mean plane of the benzimidazole group and those of the 4-bromo-benzyl and 4-chloro-phenyl groups are 50.72?(17) and 71.29?(16)°, respectively, while the corresponding angles in the second mol-ecule are 42.09?(16) and 89.05?(17)°. The 4-bromo-benzyl and 4-bromo-phenyl groups make an angle of 68.1?(2) and 85.1?(21)° with each other in the two mol-ecules. In the crystal, weak C-H?N and C-H?Br hydrogen bonds link the mol-ecules along the c-axis direction. Br?Br inter-actions [3.5733?(9)Å] are also observed.

| S-EPMC4011315 | biostudies-literature

6-Chloro-2-(thio-phen-2-yl)-1-[(thio-phen-2-yl)meth-yl]-1H-benzimidazole.

Project description:The title compound, C16H11ClN2S2, co-crystallizes with a small amount of the 5-chloro- isomer. The ratio of 6-chloro- to 5-chloro- isomers is 0.969?(2):0.031?(2). One thio-phen-2-yl substitutent displays rotational disorder with 80.6?(4)% of the mol-ecules exhibiting the major orientation. In the crystal, weak C-H?N and C-H?S hydrogen-bonding inter-actions result in chains of mol-ecules parallel to [001].

| S-EPMC3648326 | biostudies-literature

5,6-Dimethyl-2-(5-methyl-thio-phen-2-yl)-1-[(5-methyl-thio-phen-2-yl)meth-yl]-1H-benzimidazole.

Project description:The title mol-ecule, C20H20N2S2, is T-shaped and consists of a nearly flat 5,6-dimethyl-2-(5-methyl-thio-phen-2-yl)benzimidazole system approximately perpendicular to the 5-methyl-thio-phen-2-ylmethyl substituent. The 5,6-dimethyl-2-(5-meth-yl-thio-phen-2-yl)benzimidazole system is rotationally disordered about the two imidazole N atoms as approximated by a twofold rotation axis with a refined major/minor occupancy ratio of 0.884?(2):0.116?(2). The benzimidazole ring system is essentially planar, the largest deviations being 0.026?(2) and 0.044?(18)?Å in the major and minor components, respectively. The inter-planar angles between the benzimidazole unit and the 5-methyl-thio-phen-2-yl substituent are 10.8?(3) and 8(3)° in the major and minor components, respectively, and the corresponding angles with the 5-methyl-thio-phen-2-ylmethyl substituent are 88.12?(8) and 89.5?(4)°. In the crystal, mol-ecules are oriented with their 2-(5-methyl-thio-phen-2-yl)benzimidazole mean planes approximately parallel to (11[Formula: see text]) and appear to be held together by ?-? [2-thiophene?imidazole centroid-centroid distance = 4.1383?(7)?Å] and C-H?? contacts. A weak C-H?N hydrogen bond generates infinite chains parallel to [100].

| S-EPMC3998620 | 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

2-[4-(1H-1,2,4-Triazol-1-yl)phen-yl]-1H-benzimidazole.

Project description:In the title compound, C(15)H(11)N(5), the benzimidazole ring system is nearly planar [maximum deviation = 0.039?(2)?Å], and is oriented at a dihedral angle of 28.85?(10)° with respect to the benzene ring; the dihedral angle between the triazole and benzene rings is 17.30?(15)°. In the crystal N-H?N hydrogen bonds link the mol-ecules into chains. Weak C-H?N inter-actions are also present.

| S-EPMC3470242 | biostudies-literature

2-(3,4,5-Trimethoxy-phen-yl)-1H-benzimidazole.

Project description:In the title compound, C(16)H(16)N(2)O(3), the dihedral angle between the mean planes of the aromatic ring systems is 30.90?(15)°. In the crystal structure, the mol-ecules form [010] chains by way of N-H?N hydrogen bonds.

| S-EPMC2961418 | biostudies-literature

4-[3-(1H-Imidazol-1-yl)prop-yl]-3-methyl-5-(thio-phen-2-ylmeth-yl)-4H-1,2,4-triazole monohydrate.

Project description:In the title compound, C(14)H(17)N(5)S·H(2)O, the triazole ring makes dihedral angles of 48.15?(8) and 84.92?(8)° with the imidazole and thio-phenyl rings, respectively. The water mol-ecule is involved in inter-molecular O-H?N hydrogen bonding.

| S-EPMC3011757 | 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