Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Carbamoyl-1-(2-nitrobenzyl)pyridin-ium bromide.

ABSTRACT: In the title compound, C(13)H(12)N(3)O(3) (+)·Br(-), the benzene and pyridinium rings form a dihedral angle of 82.0?(1)°. In the crystal, N-H?Br and N-H?O hydrogen bonds link the components into chains along [001]. In addition, weak C-H?O and C-H?Br hydrogen bonds are observed.

SUBMITTER: Kim KB

PROVIDER: S-EPMC3344559 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Carbamoyl-1-(2-nitrobenzyl)pyridin-ium bromide.

Kim Kyung Beom KB Jung Kwang-Deog KD Kim Cheal C Kim Youngmee Y

Acta crystallographica. Section E, Structure reports online 20120418 Pt 5

In the title compound, C(13)H(12)N(3)O(3) (+)·Br(-), the benzene and pyridinium rings form a dihedral angle of 82.0 (1)°. In the crystal, N-H⋯Br and N-H⋯O hydrogen bonds link the components into chains along [001]. In addition, weak C-H⋯O and C-H⋯Br hydrogen bonds are observed. ...[more]

PMID: 22590321

Similar Datasets

1-Allyl-2-amino-pyridin-1-ium bromide.

Project description:In the cation of the title salt, C8H11N2 (+)·Br(-), the dihedral angle between the planes of the pyridinium ring and the allyl group is 79.4?(3)°. In the crystal, N-H?Br and weak C-H?Br hydrogen bonds link the cations and anions, forming chains of alternating R 2 (1)(7) and R 4 (2)(8) rings, which run parallel to the c-axis direction. The crystal studied was an inversion twin with components in a 0.753?(12):0.247?(12) ratio.

| S-EPMC3685041 | biostudies-literature

Crystal structure of 4-benzyl-carbamoyl-1-methyl-pyridin-1-ium iodide: an efficient multimodal anti-viral drug.

Project description:In the title compound, [MeC5H4NCONHCH2C6H5]I or C14H15N2O+·I-, a cation and an anion form an ionic pair linked by a strong N-H?I hydrogen bond. In the crystal, ionic pairs linked by weak C-H?I hydrogen bonds form infinite ribbons along the crystallographic a axis. Polymorphism screening varying crystallization solvents (water, acetone 90%-water, ethanol 90%-water, 2-propanol 90%-water, DMF, DMSO, methanol, aceto-nitrile) and conditions (solution temperature, heating and cooling protocols) did not reveal any other polymorphs than the one reported in this work.

| S-EPMC5499270 | biostudies-literature

Phenazin-5-ium bromide.

Project description:In the title compound, C(12)H(9)N(2) (+)·Br(-), the protonated tricyclic ring system is slightly twisted, with a dihedral angle of 3.9?(1)° between the two outer benzene rings. In the crystal, N-H?Br and C-H?Br hydrogen bonds link two cations and two bromide anions into centrosymmetric assemblies, which are further packed into stacks along [010] via ?-? inter-actions between the aromatic rings [centroid-centroid distance = 3.725?(4)?Å].

| S-EPMC3394001 | biostudies-literature

4-Allyl-morpholin-4-ium bromide.

Project description:The title compound, C(7)H(14)NO(+)·Br(-), was formed by reaction of 4-allyl-morpholine and hydrogen bromide. In the crystal, mol-ecules are connected via N-H?Br and C-H?Br hydrogen bonds, forming a three-dimensional network.

| S-EPMC3344043 | biostudies-literature

4-[2-(Pyridin-1-ium-4-yl)eth-yl]pyridin-1-ium bis-(2,6-di-nitro-benzoate).

Project description:The asymmetric unit of the title salt, C12H14N2 (2+)·2C7H3N2O6 (-), comprises half a 4-[2-(pyridin-1-ium-4-yl)eth-yl]pyridin-1-ium dication, being disposed about a centre of inversion, and a 2,6-di-nitro-benzoate anion, in a general position. In the anion, the carboxyl-ate group is inclined to the benzene ring [dihedral angle = 85.45?(9)°], whereas near-coplanar and twisted arrangements are found for the nitro groups [O-N-C-C torsion angles = 179.80?(14) and 20.2?(2)°]. In the crystal, three-component aggregates sustained by charge-assisted N(+)-H?O(-) hydrogen bonds are found and these are consolidated into a three-dimensional architecture by C-H?O and ?-? [inter-centroid distances = 3.6796?(14) and 3.7064?(14)?Å] inter-actions.

| S-EPMC3884282 | biostudies-literature

2-Amino-pyridin-1-ium triiodide.

Project description:The asymmetric unit of the title compound, C5H7N2 (+.)I3 (-), consists of one 2-amino-pyridin-1-ium cation (apyH(+)) and one triiodide anion, both located in general postions. The apyH(+) cation is planar within the experimental uncertainties. The short N-C distance [1.328?(5)?Å] of the exocyclic NH2 group is typical for the imino-form of protonated 2-amino-pyridines. Consequently, the bond lengths within the six-membered ring vary significantly. The geometric parameters of the triiodide anion are in the typical range, with bond lengths of 2.8966?(3) and 2.9389?(3)?Å and a bond angle of 176.02?(1)°. In the crystal, N-H ? I hydrogen bonds connect adjacent ions into screwed chains along the b-axis direction. These chains are twisted pairwise into rectangular rods. The pyridinium moieties of neighbouring rods are arranged parallel to each other with a plane-to-plane distance of 3.423?(5)?Å.

| S-EPMC3772490 | 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

2-[2-(1H-Imidazol-3-ium-5-yl)eth-yl]-3-(pyridin-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium bis-(perchlorate).

Project description:In the title mol-ecular salt, C(17)H(17)N(5) (+)·2ClO(4) (-), the dihedral angles between the fused-ring system and the pendant five- and six-membered heterocyclic rings are 6.4?(2) and 41.29?(19)°, respectively. The O atoms of both perchlorate anions are disordered over two sets of sites with occupancy ratios of 0.614?(8):0.386?(8) and 0.591?(7):0.409?(7). An intra-molecular C-H?N contact occurs in the cation. In the crystal, the components are linked by N-H?O and C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid separation = 3.642?(3)?Å].

| S-EPMC3089310 | biostudies-literature

2-((1E)-1-{2-[(2Z)-3,4-Diphenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]hydrazin-1-yl-idene}eth-yl)pyridin-1-ium bromide monohydrate.

Project description:In the title compound, C22H19N4S(+)·Br(-)·H2O, the dihedral angles between the phenyl groups and the mean plane of the thia-zolyl-idene ring are 34.69?(13) and 64.27?(13)°, respectively, while that between the thia-zolyl-idene and pyridinium rings is 14.73?(13)°. In the crystal, zigzag chains of alternating bromide ions and water mol-ecules associate through O-H?Br inter-actions run in channels approximately parallel to the b axis. These chains help form parallel chains of cations through N-H?O, C-H?N and C-H?Br hydrogen bonds.

| S-EPMC3998596 | biostudies-literature

Crystal structure of 3-mesityl-1-[(pyridin-2-yl)meth-yl]-3,4,5,6-tetra-hydro-pyrim-idin-1-ium bromide monohydrate.

Project description:In the title hydrated salt, C19H24N3 (+)·Br(-)·H2O, the values of the N-C bond lengths within the tetra-hydro-pyrimidinium ring indicate delocalization of the N=C double bond. In the cation, the dihedral angle formed by the pyridine and benzene rings is 14.97?(12)°. In the crystal, ions and water mol-ecules are linked by O-H?Br, O-H?N, C-H?Br and C-H?O hydrogen bonds into chains running parallel to the b axis.

| S-EPMC4438856 | biostudies-other

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