Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(2-Bromo-benz-yl)-1-methyl-1H-imidazol-3-ium bromide.

ABSTRACT: In the title compound, C(11)H(12)BrN(2) (+)·Br(-), the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71?(7)°. The crystal structure is stabilized by non-classical inter-molecular C-H?Br hydrogen bonds and inversion-related mol-ecules are linked through ?-? inter-actions between the imidazole ring systems [centroid-centroid distance = 3.472?(6)?Å].

SUBMITTER: Dong JY

PROVIDER: S-EPMC3152033 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(2-Bromo-benz-yl)-1-methyl-1H-imidazol-3-ium bromide.

Dong Jian-Yu JY You Tian-Pa TP

Acta crystallographica. Section E, Structure reports online 20110604 Pt 7

In the title compound, C(11)H(12)BrN(2) (+)·Br(-), the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71 (7)°. The crystal structure is stabilized by non-classical inter-molecular C-H⋯Br hydrogen bonds and inversion-related mol-ecules are linked through π-π inter-actions between the imidazole ring systems [centroid-centroid distance = 3.472 (6) Å]. ...[more]

PMID: 21836980

Similar Datasets

1-[6-(Hydroxy-meth-yl)-2-pyrid-yl]-3-(2,4,6-trimethyl-benz-yl)-1H-imidazol-3-ium bromide.

Project description:In the title compound, C(19)H(22)N(3)O(+)·Br(-), the imidazole ring is approximately coplanar with the pyridine ring [dihedral angle = 0.88?(13)°] and nearly perpendicular to the benzene ring [dihedral angle = 81.70?(13)°]. O-H?Br and C-H?Br hydrogen bonding helps to stabilize the crystal structure.

| S-EPMC2959624 | biostudies-literature

3-(3-Cyano-benz-yl)-1-methyl-1H-imidazol-3-ium hexa-fluoro-phosphate.

Project description:In the title compound, C(12)H(12)N(3) (+)·PF(6) (-), the hexa-fluoro-phosphate anion is disordered over two orientations with refined site occupancies of 0.8071?(17) and 0.1929?(17). The dihedral angle between the imidazole and benzene rings in the cation is 71.26?(7)°. In the crystal, the cations and anions are linked by C-H?F and C-H?N hydrogen bonds into a three-dimensional network.

| S-EPMC3275236 | biostudies-literature

[4-(Bromo-methyl)-benz-yl]triphenyl-phospho-nium bromide acetonitrile monosolvate.

Project description:In the title compound, C(26)H(23)BrP(+)·Br(-)·C(2)H(3)N, the dihedral angles between the plane of the benzylic phenyl ring attached to the P atom and the planes of the three directly attached phenyl rings are 34.04?(12), 45.48?(13) and 87.18?(9)°. In the crystal, centrosymmetric pairs of cations and anions are linked into dimeric aggregates via C-H?Br hydrogen bonds. There is also a C-H?N hydrogen bond to the acetonitrile solvent mol-ecule.

| S-EPMC3515291 | biostudies-literature

2-(4-Methyl-sulfanylphen-yl)-1H-benzimidazol-3-ium bromide.

Project description:In the cation of the title compound, C(14)H(13)N(2)S(+)·Br(-), the essentially planar benzimidazole system (r.m.s. deviation = 0.0082?Å) is substituted with a 4-methyl-sulfanylphenyl ring. The dihedral angle between the benzimidazole system and the 4-methyl-sulfanylphenyl ring is 2.133?(2)°. The crystal structure is characterized by strong and highly directional inter-molecular N-H?Br hydrogen bonds involving the bromide ion. Moreover, C-H?S inter-actions result in chains of mol-ecules along the c axis. The supra-molecular assembly is further stabilized by ?-? stacking inter-actions between the benzimidazole system and 4-methyl-sulfanylphenyl rings [centroid-centroid distance = 3.477?(4)?Å].

| S-EPMC3051663 | biostudies-literature

1,4-Bis[4-(meth-oxy-carbon-yl)benz-yl]-1H-1,2,4-triazol-4-ium bromide.

Project description:In the title salt, C(20)H(20)N(3)O(4) (+)·Br(-), the dihedral angle between the benzene rings is 8.69?(16)°, and those between the benzene rings and the triazole ring are 69.98?(18) and 72.17?(18)°. In the crystal, C-H?Br hydrogen bonds link the cations and anions into chains along the c axis.

| S-EPMC3344652 | biostudies-literature

1,3-Bis(2,6-diisopropyl-phen-yl)-1H-imidazol-3-ium bromide dichloro-methane disolvate.

Project description:In the title compound, C(27)H(37)N(2) (+)·Br(-)·2CH(2)Cl(2), both the cation and the anion are located on a crystallographic mirror plane. Both of the dichloro-methane solvent mol-ecules show a disorder across a mirror plane over two equally occupied positions. In the crystal, the cations are connnected to the bromide ions via C-H?Br hydrogen bonds.

| S-EPMC3379414 | biostudies-literature

3-Allyl-1-(2-cyano-benz-yl)-2-methyl-benzimidazol-3-ium bromide.

Project description:In the title compound, C(19)H(18)N(3) (+)·Br(-), both the allyl and cyano-phenyl groups are approximately perpendicular to the central benzimidazole unit, making dihedral angles of 89.7 (2) and 85.09 (13)°, respectively. The crystal packing is dominated by C-H⋯Br inter-actions, with each anion inter-acting with five neighboring cations.

| S-EPMC2914985 | biostudies-literature

Dibromidobis[1-(2-bromo-benz-yl)-3-(pyrimidin-2-yl)-1H-imidazol-2(3H)-one]copper(II).

Project description:In the title complex, [CuBr(2)(C(14)H(11)BrN(4)O)(2)], the Cu(II) ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256?(5)?Å, in agreement with a classical carbonyl bond. The Cu-O bond length is 2.011?(3)?Å. The two bromo-benzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1?(4)° with the coordination plane.

| S-EPMC3379115 | biostudies-literature

1-(3-Ammonio-methyl-2,4,6-trimethyl-benz-yl)-3-(2,4,6-trimethyl-phen-yl)imidazol-1-ium dibromide monohydrate.

Project description:In the title compound, C(25)H(35)N(3) (2+)·2Br(-)·H(2)O, the dihedral angles between the imidazole ring and the two outer benzene rings are 80.16?(16) and 69.40?(18)°. The component species are linked by N-H?Br, O-H?Br and C-H?Br hydrogen bonds.

| S-EPMC2977708 | biostudies-literature

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-bromo-benzoate.

Project description:In the title compound, C(13)H(12)BrN(3)O(4), the dihedral angle between the benzene and imidazole rings is 30.6?(2)°. In the crystal, mol-ecules are linked into chains parallel to [001] by C-H?O hydrogen bonds. The crystal packing is further consolidated by ?-? inter-actions [centroid-centroid distance = 3.482?(2)?Å].

| S-EPMC3344152 | 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