Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Amino-5-methyl-pyridinium 3-chloro-benzoate.

ABSTRACT: The 3-chloro-benzoate anion of the title salt, C(6)H(9)N(2) (+)·C(7)H(4)ClO(2) (-), is nearly planar with a dihedral angle of 2.44?(13)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds with an R(2) (2)(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 7.92?(5)° between the pyridinium and benzene rings. The ion pairs are further connected via N-H?O and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.

SUBMITTER: Thanigaimani K

PROVIDER: S-EPMC3515286 | biostudies-other | 2012 Nov

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-Amino-5-methyl-pyridinium 3-chloro-benzoate.

Thanigaimani Kaliyaperumal K Farhadikoutenaei Abbas A Khalib Nuridayanti Che NC Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20121024 Pt 11

The 3-chloro-benzoate anion of the title salt, C(6)H(9)N(2) (+)·C(7)H(4)ClO(2) (-), is nearly planar with a dihedral angle of 2.44 (13)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds with an R(2) (2)(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 7.92 (5)° between the pyridinium and benze ...[more]

PMID: 23284506

Similar Datasets

2-Amino-5-methyl-pyridinium 4-chloro-benzoate.

Project description:The 4-chloro-benzoate anion of the title salt, C6H9N2(+)·C7H4ClO2(-), is nearly planar with a dihedral angle of 5.14?(16)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds with an R2(2)(8) ring motif. The ion pairs are further connected via N-H?O and weak C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure also features a ?-? stacking inter-action between the pyridinium and benzene rings with a centroid-centroid distance of 3.7948?(9)?Å.

| S-EPMC3588320 | biostudies-literature

2-Amino-6-methyl-pyridinium 3-chloro-benzoate.

Project description:In the title salt, C6H9N2(+)·C7H4ClO2(-), the 3-chloro-benzoate anion shows a whole-mol-ecule disorder over two positions with a refined occupancy ratio of 0.505?(4):0.495?(4). In the crystal, the cations and anions are linked via N-H?O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R2(2)(8) and R4(2)(8) ring motifs. The crystal structure also features a ?-? stacking inter-action between the pyridinium rings with a centroid-centroid distance of 3.8339?(9)?Å.

| S-EPMC3588495 | biostudies-literature

2-Amino-4-methyl-pyridinium 3-chloro-benzoate.

Project description:In the title salt, C(6)H(9)N(2) (+)·C(7)H(4)ClO(2) (-), the 2-amino-4-methyl-pyridinium cation is almost planar, with a maximum deviation of 0.010?(1)?Å. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via N-H?O and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.

| S-EPMC3006694 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-hy-droxy-5-chloro-benzoate.

Project description:In the 5-chloro-salicylate anion of the title salt, C6H9N2(+)·C7H4ClO3(-), an intra-molecular O-H?O hydrogen bond with an S(6) graph-set motif is observed and the dihedral angle between the benzene ring and the -CO2 group is 1.6?(6)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R2(2)(8) ring motif. The crystal structure also features N-H?O and weak C-H?O inter-actions, resulting in a layer parallel to (10-1).

| S-EPMC3588363 | biostudies-literature

2-Amino-5-chloro-pyridinium 4-amino-benzoate.

Project description:In the title molecular salt, C(5)H(6)ClN(2) (+)·C(7)H(6)NO(2) (-), the cations and anions are connected by cation-to-anion and anion-to-anion N-H?O hydrogen bonds into a three-dimensional network. The dihedral angle between the ring and the CO(2) group in the anion is 7.14?(7)°.

| S-EPMC3515278 | biostudies-literature

2-Amino-5-methyl-pyridinium 4-methyl-benzoate.

Project description:The 4-methyl-benzoate anion of the title salt, C6H9N2(+)·C8H7O2(-), is nearly planar, with a dihedral angle of 6.26?(10)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds with an R2(2)(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 9.63?(4)° between the pyridinium and benzene rings. The ion pairs are further connected via N-H?O and weak C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.

| S-EPMC3588314 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-amino-benzoate.

Project description:In the 2-amino-benzoate anion of the title salt, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), an intra-molecular N-H?O hydrogen bond is observed. The dihedral angle between the ring and the CO(2) group is 8.41?(13)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via N-H?O hydrogen bonds, resulting in a donor-donor-acceptor-acceptor (DDAA) array of quadruple hydrogen bonds. The crystal structure also features a weak N-H?O hydrogen bond and a C-H?? inter-action, resulting in a three-dimensional network.

| S-EPMC3515287 | biostudies-literature

2-Amino-4-methyl-pyridinium 4-amino-benzoate.

Project description:In the structure of the title salt, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), the 4-amino-benzoate anions are linked to adjacent anions and 2-amino-4-methyl-pyridinium cations via N-H?O hydrogen bonds, forming a three-dimensional supra-molecular structure. The crystal structure also shows a weak C-H?O hydrogen bond between adjacent anions. Within the 4-amino-benzoate anion, the carboxyl-ate group is twisted by 14.0?(4)° with respect to the benz-ene ring.

| S-EPMC2961432 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-amino-benzoate.

Project description:In the title compound, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), the H atom of the N-H group and an H atom of the 2-amino group from the cation are involved in inter-molecular N-H⋯O hydrogen bonds with the O atoms of the carboxyl-ate group of the anion, forming an R(2) (2)(8) ring motif. These ring motifs are, in turn, connected by further N-H⋯O hydrogen bonds, forming a two-dimensional network. The crystal structure is further stabilized by π⋯π stacking inter-actions involving the benzene and pyridinium rings with a centroid-centroid distance of 3.7594 (8) Å.

| S-EPMC2983539 | biostudies-literature

2-Amino-5-chloro-pyridinium 4-hydroxy-benzoate.

Project description:In the title salt, C(5)H(6)ClN(2) (+)·C(7)H(5)O(3) (-), the carboxyl-ate mean plane of the 4-hydroxy-benzoate anion is twisted by 7.16?(9)° from the attached ring. In the crystal structure, the cations and anions are linked via O-H?O and N-H?O hydrogen bonds, as well as C-H?O contacts, forming a three-dimensional network. In addition, weak ?-? inter-actions involving the benzene and pyridinium rings, with centroid-to-centroid distances of 3.8941?(9)?Å, are observed.

| S-EPMC2983740 | 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