Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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).

SUBMITTER: Thanigaimani K

PROVIDER: S-EPMC3588363 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Thanigaimani Kaliyaperumal K Farhadikoutenaei Abbas A Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20121222 Pt 1

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, res ...[more]

PMID: 23476391

Similar Datasets

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

Project description:In the title compound, C(6)H(9)N(2) (+)·C(7)H(5)O(3) (-), the protonated 2-amino-5-methyl-pyridinium cation and the 2-hy-droxy-benzoate anion are both essentially planar, with maximum deviations of 0.026?(2) and 0.034?(1)?Å, respectively. The anion is stabilized by an intra-molecular O-H?O hydrogen bond, which forms an S(6) ring motif. In the solid state, the anions are linked to the cations via pairs of inter-molecular N-H?O hydrogen bonds forming R(2) (2)(8) ring motifs. The crystal structure is further stabilized by N-H?O and C-H?O inter-actions which link the mol-ecules into chains along [010]. A ?-? stacking inter-action [centroid-centroid-distance = 3.740?(2)?Å] is also observed.

| S-EPMC3008107 | biostudies-literature

2-Amino-4-methyl-pyridinium 3-hy-droxy-benzoate.

Project description:In the title salt, C6H9N2 (+)·C7H5O3 (-), the anion is essentially planar, with a dihedral angle of 2.72?(17)° between the benzene ring and the carboxyl-ate group. In the crystal, the anions are connected by O-H?O hydrogen bonds, forming a 41 helical chain along the c axis. 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. The ion pairs are further connected via another N-H?O hydrogen bond, resulting in a three-dimensional network.

| S-EPMC3770390 | biostudies-literature

2-Amino-4-methyl-pyridinium 2-hy-droxy-benzoate.

Project description:The asymmetric unit of the title mol-ecular salt, C(6)H(9)N(2) (+)·C(7)H(5)O(3) (-), contains two cations and two anions. Both the salicylate anions contain an intra-molecular O-H?O hydrogen bond, which generates an S(6) ring. Both the 2-amino-4-methyl-pyridine mol-ecules are protonated at their pyridine N atoms. In the crystal, both cations form two N-H?O hydrogen bonds to their adjacent anions, forming ion pairs. Further N-H?O links generate sheets lying parallel to the ab plane. In addition, weak C-H?O bonds and aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.5691?(9) and 3.6215?(9)?Å] are observed between the cations and anions.

| S-EPMC3007449 | biostudies-literature

2-Amino-6-methyl-pyridinium 4-hy-droxy-benzoate.

Project description:In the title mol-ecular salt, C6H9N2 (+)·C7H5O3 (-), the dihedral angle between the benzene ring and the CO2 group in the anion is 6.1?(2)°. In the crystal, the cation and anion are linked by N-H?O and C-H?O hydrogen bonds, and the anions are connected by O-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3629648 | biostudies-literature

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

Project description:In the 5-chloro-salicylate anion of the title salt, C5H6BrN2 (+)·C7H4ClO3 (-), an intra-molecular O-H?O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar with a dihedral angle of 1.3?(5)° 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 via a pair of N-H?O hydrogen bonds, forming an R 2 (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 the (10-1) plane.

| S-EPMC3629591 | biostudies-literature

4-Amino-pyridinium 2-hy-droxy-benzoate.

Project description:In the salicylate anion of the title salt, C(5)H(7)N(2) (+)·C(7)H(5)O(3) (-), an intra-molecular O-H?O hydrogen bond generating an S(6) ring motif is observed. In the crystal structure, the cations and anions are linked into a two-dimensional network parallel to the ab plane by N-H?O and C-H?O hydrogen bonds. The network contains R(2) (2)(7) and R(1) (2)(4) ring motifs. Weak ?-? inter-actions between the benzene and pyridinium rings [centroid-centroid distance = 3.688?(1)?Å] are also observed.

| S-EPMC3007529 | biostudies-literature

2-Amino-5-bromo-pyridinium 2-hy-droxy-benzoate.

Project description:In the title compound, C(5)H(6)BrN(2) (+)·C(7)H(5)O(3) (-), the 2-amino-5-bromo-pyridinium cation and 2-hy-droxy-benzoate anion are essentially planar with maximum deviations of 0.020?(1) and 0.018?(2)?Å, respectively. The anion is stabilized by an intra-molecular O-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, the cations and anions are linked by N-H?O hydrogen bonds into chains propagating along [010]. The chains contain R(2) (2)(8) ring motifs. The structure is further stabilized by ?-? stacking inter-actions [centroid-centroid distances = 3.4908?(10) and 3.5927?(10)?Å] and also features short Br?O contacts [2.9671?(13)?Å].

| S-EPMC3007284 | biostudies-literature

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

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