Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-[(1H-Benzimidazol-2-yl)sulfanyl-methyl]benzonitrile.

ABSTRACT: In the title compound, C(15)H(11)N(3)S, the dihedral angle between the benzimidazole ring system and the benzene ring is 51.8?(2)°. The crystal structure exhibits inter-molecular N-H?N hydrogen bonds which lead to the formation of C(4) chains along the [001] direction.

SUBMITTER: Lin JR

PROVIDER: S-EPMC2969630 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-[(1H-Benzimidazol-2-yl)sulfanyl-methyl]benzonitrile.

Lin Jin Rui JR He Jia J Qian Yang Y Zhao Hong H

Acta crystallographica. Section E, Structure reports online 20090523 Pt 6

In the title compound, C(15)H(11)N(3)S, the dihedral angle between the benzimidazole ring system and the benzene ring is 51.8 (2)°. The crystal structure exhibits inter-molecular N-H⋯N hydrogen bonds which lead to the formation of C(4) chains along the [001] direction. ...[more]

PMID: 21583209

Similar Datasets

4-(1H-Benzimidazol-2-yl)benzonitrile.

Project description:The mol-ecule of the title compound, C(14)H(9)N(3), is essentially planar, the dihedral angle formed by the benzimidazole ring system with the benzene ring being 3.87?(3)°. In the crystal packing, mol-ecules are linked into zigzag chains running parallel to the b axis by inter-molecular N-H?N hydrogen-bond inter-actions.

| S-EPMC2961444 | biostudies-literature

1-Tosyl-2-[(1-tosyl-1H-benzimidazol-2-yl)methyl-sulfanyl]-1H-benzimidazole.

Project description:In the title compound, C(29)H(24)N(4)O(4)S(3), the two N-tosyl-benzimidazolyl unit are connected through a -S-CH(2)- fragment, the dihedral angle between the benzimidazole rings being 76.09?(5)°. The methyl-thio group is disordered with respect to exchange of the S and C atoms in a 0.547?(4):0.453?(4) ratio. In the crystal, C-H?O and C-H?? inter-actions connect adjacent mol-ecules into infinite layers parallel to the ab plane. The crystal packing is further stabilized by a ?-? inter-action [centroid-centroid separation = 3.5187?(4)?Å].

| S-EPMC3089064 | biostudies-literature

4-[1-(4-Cyano-benz-yl)-1H-benzimidazol-2-yl]benzonitrile.

Project description:In the title compound, C(22)H(14)N(4), a new substituted benzimidazole, three inter-molecular C-H⋯N inter-actions link neighbouring mol-ecules into different dimers with R(2) (2)(12), R(2) (2)(8) and R(2) (2)(24) ring motifs. A fourth C-H⋯N inter-action links neighbouring mol-ecules along the c axis. There is also a short inter-molecular contact between the azomethine (C=N) segment of the benzimidazole ring and one of the C atoms of a neighbouring benzene ring [N⋯C = 3.191 (5), C⋯C = 3.364 (6) Å], which links the mol-ecules along the a axis. The two cyano-benzene rings are almost perpendicular to each other, with an inter-planar angle of 87.70 (7)°. The dihedral angles between the mean planes of the benzimidazole ring and the two outer benzene rings are 36.27 (16) and 86.70 (16)°. In the crystal structure, mol-ecules are stacked down the a axis with centroid-centroid distances of 3.906 (2)-3.912 (2) Å and inter-planar distances of 3.5040 (17) and 3.6235 (17) Å.

| S-EPMC2969064 | biostudies-literature

2-Methyl-6-(6-methyl-1H-benzimidazol-2-yl)phenol-2-methyl-6-(5-methyl-1H-benzimidazol-2-yl)phenol (3/1).

Project description:The title compound, 0.75C(15)H(14)N(2)O·0.25C(15)H(14)N(2)O, is a co-crystal of 2-methyl-6-(6-methyl-1H-benzimidazol-2-yl)phenol as the major component and 2-methyl-6-(5-methyl-1H-benz-imidazol-2-yl)phenol as the minor component. The refined site-occupancy ratio is 0.746?(4)/0.254?(4). The conformations of both components are identical except for that of the methyl substituent on the benzene ring of the benzimidazole unit which is positionally disordered over two positions. The mol-ecule is essentially planar, the dihedral angle between the benzimidazole plane and the benzene ring being 3.49?(4)°. An intra-molecular O-H?N hydrogen bond generates an S(6) ring motif. In the crystal packing, mol-ecules are linked through N-H?O hydrogen bonds into chains along [201]. These chains are stacked approximately along the a-axis direction. The crystal packing is further stabilized by weak N-H?O and O?H?N hydrogen bonds, together with weak inter-molecular C-H?? inter-actions. A ?-? inter-action with a centroid-centroid distance of 3.6241?(6)?Å is also observed between the substituted phenyl ring and that of the benzimidazole system.

| S-EPMC2972110 | biostudies-literature

Methyl 4-(1H-benzimidazol-2-yl)benzoate trihydrate.

Project description:The title compound, C(15)H(12)N(2)O(2)·3H(2)O, has been prepared from the reaction of a Schiff base of benzene-1,2-diamine and iron perchlorate at room temperature. The dihedral angle between the benzimidazole ring and the 4-substituted benzene ring is 0.47 (3)°. Hydrogen bonding involving water mol-ecules, imidazole N, imidazole imine H and ester O atoms stabilizes the crystal structure.

| S-EPMC3009264 | biostudies-literature

1-Methyl-4-(1-methyl-1H-benzimidazol-2-yl)pyridinium iodide.

Project description:The cation of the title compound, C(14)H(14)N(3) (+)·I(-), is non-planar, the dihedral angle between the benzimidazole and the 1-methyl-pyridinium planes being 37.4?(2)°. The crystal structure is stabilized by weak ?-? stacking inter-actions, the centroid-centroid distances between 1-methyl-imidazole and benzimidazole planes being 3.678?(4)?Å.

| S-EPMC2980206 | biostudies-literature

Ethyl 2-(2-methyl-1H-benzimidazol-1-yl)acetate.

Project description:A new benzimidazole compound, C(12)H(14)N(2)O(2), has been synthesized by the reaction of 2-methyl-1H-benzimidazole and ethyl 2-bromo-acetate. In the crystal structure, weak inter-molecular C-H?N hydrogen bonds link the mol-ecules into chains. ??? Contacts (centroid?centroid distance = 3.713?Å) are observed. A C-H?? inter-action is also present. The N-C-C-O torsion angle is 178.4?(2)°.

| S-EPMC2960733 | biostudies-literature

1-Methyl-2-({[(1-methyl-1H-benzimid-azol-2-yl)meth-yl](phen-yl)amino}-meth-yl)1H-benzimidazol-3-ium picrate.

Project description:In the title molecular salt, C(24)H(24)N(5) (+)·C(6)H(2)N(3)O(7) (-), the dihedral angle between the benzimidazole rings of the cation is 5.041?(2)°. In the anion, the three nitro groups make dihedral angles of 2.468?(3), 12.795?(3) and 24.958?(4)° with respect to the central ring. In the crystal, weak aromatic ?-? stacking [centroid-centroid distance = 3.599?(15)?Å] consolidates the packing. In addition, an intra-molecular N-H?N hydrogen bond is observed.

| S-EPMC3151771 | biostudies-literature

1-(4-Methyl-benz-yl)-1H-benzimidazol-2(3H)-one.

Project description:In the title compound, C15H14N2O, the fused five- and six-membered ring system is essentially planar, the maximum deviation from the mean plane being 0.009?(1)?Å. The benzimidazol-2(3H)-one residue is nearly perpendicular to the benzyl ring, forming a dihedral angle of 77.41?(6)°. In the crystal, inversion dimers are formed by pairs of N-H?O hydrogen bonds; these dimers are linked by weak C-H?O inter-actions into a two-dimensional array in the (102) plane.

| S-EPMC3588251 | biostudies-literature

1,3-Bis(1-methyl-1H-benzimidazol-2-yl)-2-oxapropane.

Project description:In the title mol-ecule, C(18)H(18)N(4)O, the dihedral angle between the mean planes of the two benzimidazole ring systems is 61.5?(1)°.

| S-EPMC3120604 | 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