Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Methyl-pyridinium 4-hy-droxy-benzoate.

ABSTRACT: In the crystal structure of the title salt, C(6)H(8)N(+)·C(7)H(5)O(3) (-), the anions and cations are linked by classical N-H⋯O hydrogen bonds. The anions are connected by pairs of C-H⋯O hydrogen bonds into inversion dimers and further linked by classical O-H⋯O hydrogen bonds. Weak π-π inter-actions [centroid-centroid distances = 3.740 (3) and 3.855 (3) Å] also occur. The dihedral angle between the CO(2) (-) group and the benzene ring to which it is attached is 20.95 (8)°.

SUBMITTER: Sudhahar S

PROVIDER: S-EPMC3569806 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Methyl-pyridinium 4-hy-droxy-benzoate.

Sudhahar S S Krishnakumar M M Sornamurthy B M BM Chakkaravarthi G G Mohankumar R R

Acta crystallographica. Section E, Structure reports online 20130123 Pt 2

In the crystal structure of the title salt, C(6)H(8)N(+)·C(7)H(5)O(3) (-), the anions and cations are linked by classical N-H⋯O hydrogen bonds. The anions are connected by pairs of C-H⋯O hydrogen bonds into inversion dimers and further linked by classical O-H⋯O hydrogen bonds. Weak π-π inter-actions [centroid-centroid distances = 3.740 (3) and 3.855 (3) Å] also occur. The dihedral angle between the CO(2) (-) group and the benzene ring to which it is attached is 20.95 (8)°. ...[more]

PMID: 23424552

Similar Datasets

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-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 π-π 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-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-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

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

2,3-Diamino-pyridinium 2-hy-droxy-benzoate.

Project description:In the title mol-ecular salt, C(5)H(8)N(3) (+)·C(7)H(5)O(3) (-), the 2,3-diamino-pyridinium cation is essentially planar, with a maximum deviation of 0.006 (2) Å. In the crystal, adjacent cations and anions are linked by pairs of N-H⋯O hydrogen bonds, generating R(2) (2)(8) loops. These dimers are linked by further N-H⋯O hydrogen bonds and C-H⋯O inter-actions to form sheets lying parallel to (001). A typical intra-molecular O-H⋯O hydrogen bond is also observed in the salicylate (2-hy-droxy-benzoate) anion, which generates an S(6) ring. The crystal structure also features π-π stacking inter-actions between the pyridinium rings of the cations, with a centroid-centroid distance of 3.5896 (15) Å.

| S-EPMC3247505 | 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

Methyl 5-bromo-2-hy-droxy-benzoate.

Project description:The title compound, C(8)H(7)BrO(3), is almost planar (r.m.s. deviation for the non-H atoms = 0.055 Å). In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into C(6) chains propagating in [010]. Very weak aromatic π-π inter-actions [centroid-centroid distances = 3.984 (5) and 3.982 (5) Å] also occur.

| S-EPMC3344579 | biostudies-literature

Methyl 4-benz-yloxy-2-hy-droxy-benzoate.

Project description:In the title compound, C15H14O4, the dihedral angle between the benzene rings is 67.18 (8)°. The Ca-Cm-O-Ca (a = aromatic and m = methyl-ene) torsion angle is 172.6 (3)° and an intra-molecular O-H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into zigzag chains propagating in [001] and C-H⋯π inter-actions also occur.

| S-EPMC3588978 | 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