Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Amino-5-chloro-pyridinium 2-carb-oxy-benzoate-benzene-1,2-dicarb-oxy-lic acid (3/1).

ABSTRACT: The asymmetric unit of the title compound, 3C(5)H(6)ClN(2) (+)·3C(8)H(5)O(4) (-)·C(8)H(6)O(4), contains three independent 2-amino-5-chloro-pyridinium cations, three independent hydrogen phthal-ate anions and one phthalic acid mol-ecule. In the crystal structure, there are two kinds of supra-molecular tapes. One is formed by two independent cations with two anions through N-H?O and C-H?O hydrogen bonds. Another one is formed by the other cation and anion, and the phthalic acid mol-ecule via N-H?O, O-H?O and C-H?O hydrogen bonds. These two tapes are connected by an O-H?O hydrogen bond, forming a double-tape structure.

SUBMITTER: Hemamalini M

PROVIDER: S-EPMC2983198 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Amino-5-chloro-pyridinium 2-carb-oxy-benzoate-benzene-1,2-dicarb-oxy-lic acid (3/1).

Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20100911 Pt 10

The asymmetric unit of the title compound, 3C(5)H(6)ClN(2) (+)·3C(8)H(5)O(4) (-)·C(8)H(6)O(4), contains three independent 2-amino-5-chloro-pyridinium cations, three independent hydrogen phthal-ate anions and one phthalic acid mol-ecule. In the crystal structure, there are two kinds of supra-molecular tapes. One is formed by two independent cations with two anions through N-H⋯O and C-H⋯O hydrogen bonds. Another one is formed by the other cation and anion, and the phthalic acid mol-ecule via N-H⋯O ...[more]

PMID: 21587526

Similar Datasets

4-Carbamoylpiperidinium 2-carb-oxy-benzoate-benzene-1,2-dicarb-oxy-lic acid (1/1).

Project description:The asymmetric unit of the title salt adduct, C(6)H(13)N(2)O(+)·C(8)H(5)O(4) (-)·C(8)H(6)O(4), comprises one isonipecotamide cation, a hydrogen phthalate anion and a phthalic acid adduct mol-ecule. These form a two-dimensional hydrogen-bonded network through head-to-tail cation-anion-adduct mol-ecule inter-actions which include a cyclic heteromolecular amide-carboxyl-ate motif [graph set R(2) (2)(8)], conjoint cyclic R(2) (2)(6) and R(3) (3)(10) piperidinium N-H?O(carbox-yl) associations, as well as strong carboxyl O-H?O(carbox-yl) hydrogen bonds.

| S-EPMC3052136 | biostudies-literature

Benzene-1,2-dicarb-oxy-lic acid-pyridinium-2-olate (1/1).

Project description:The asymmetric unit of the title compound, C(5)H(5)NO·C(8)H(6)O(4), contains one o-phthalate acid mol-ecule and one pyridin-2-ol mol-ecule, which exists in a zwitterionic form. In the o-phthalate acid mol-ecule, the carboxyl-ate groups are twisted from the benzene ring by dihedral angles of 13.6?(1)° and 73.1?(1)°; the hy-droxy H atom in the latter group is disordered over two positons in a 1:1 ratio. In the crystal, O-H?O and N-H?O hydrogen bonds link the mol-ecules into zigzag chains in [-101].

| S-EPMC3393265 | biostudies-literature

2-Amino-5-chloro-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:The asymmetric unit of the title salt, C(5)H(6)ClN(2) (+)·C(7)H(5)O(6)S(-), contains two independent 2-amino-5-chloro-pyridinium cations and two independent 3-carb-oxy-4-hy-droxy-benzene-sulfonate anions. In both anions, the O atoms of the sulfonate group are disordered over two sets of positions, with occupancy ratios of 0.47?(5):0.53?(5) and 0.50?(8):0.50?(8). In each anion, an intra-molecular O-H?O hydrogen bond generating an S(6) motif is observed. In the crystal structure, the cations and anions are linked via N-H?O, O-H?O and C-H?O hydrogen bonds, forming a two-dimensional network parallel to (110). The structure is further stabilized by ?-? inter-actions between cations and anions [centroid-centroid distance = 3.5454?(12)?Å]. The crystal studied was a non-merohedral twin, with a ratio of the twin components of 0.715?(3):0.285?(3).

| S-EPMC3008044 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-carb-oxy-benzoate.

Project description:In the title salt, C(6)H(9)N(2) (+)·C(8)H(5)O(4) (-), the hydrogen phthalate anion is essentially planar, with a maximum deviation of 0.011?(2)?Å. In the crystal structure, the protonated N atom of the pyridine ring 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. In the hydrogen phthalate anion, there is a very strong, almost symmetric, intra-molecular O-H?O hydrogen bond, generating an S(7) motif [O?O = 2.382?(3)?Å]. Furthermore, these two molecular motif rings are connected by a bifurcated N-H?(O,O) hydrogen-bonded motif R(1) (2)(4), forming a supra-molecular ribbon along the b axis. The crystal structure is further stabilized by ?-? inter-actions between the cations and anions [centroid-centroid distance = 3.6999?(10)?Å].

| S-EPMC3008103 | biostudies-literature

2-Amino-5-bromo-pyridinium 2-carb-oxy-benzoate.

Project description:The asymmetric unit of the title compound, C(5)H(6)BrN(2) (+)·C(8)H(5)O(4) (-), consists of two crystallographically independent 2-amino-5-bromo-pyridinium cations (A and B) and two 2-carb-oxy-benzoate anions (A and B). Each 2-amino-5-bromo-pyridinium cation is approximately planar, with a maximum deviation of 0.047?(1)?Å in cation A and 0.027?(1)?Å in cation B. The 2-amino-5-bromo-pyridinium unit in cation A is inclined at dihedral angles of 4.9?(3) and 2.2?(3)° with the phenyl rings of the A and B 2-carb-oxy-benzoate anions, respectively. The corresponding angles for cation B are 3.0?(3) and 5.6?(3)°. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bond,which generates an S(7) ring motif. The cations and anions are linked via inter-molecular N-H?O and C-H?O hydrogen bonds, generating R(2) (2)(8) ring motifs. In the crystal packing, mol-ecules are linked into wave-like chains along [001] via adjacent ring motifs. Short inter-molecular distances between the phenyl and pyridine rings [3.613?(4) and 3.641?(4)?Å] indicate the existence of ?-? inter-actions. The crystal structure is a non-merohedral twin with a contribution of 0.271?(3) of the minor component.

| S-EPMC3008123 | biostudies-literature

2-Amino-4-methyl-pyridinium 2-carb-oxy-benzoate.

Project description:In the title mol-ecular salt, C(6)H(9)N(2) (+)·C(8)H(5)O(4) (-), the anion is stabilized by an intra-molecular O-H?O hydrogen bond, which generates an S(7) ring motif. In the crystal, the cations and anions are linked to form extended chains along [001] by O-H?O and N-H?O hydrogen bonds. Adjacent chains are crosslinked via C-H?O inter-actions into sheets lying parallel to (100).

| S-EPMC3007269 | biostudies-literature

2-Amino-6-methyl-pyridinium 2-carb-oxy-benzoate.

Project description:In the title mol-ecular salt, C(6)H(9)N(2) (+)·C(8)H(5)O(4) (-), an intra-molecular O-H?O hydrogen bond occurs within the anion, thereby generating an S(7) ring, which may correlate with the fact that both the carb-oxy-lic acid and carboxyl-ate groups are almost coplanar with their attached rings [dihedral angles = 2.9?(3) and 5.2?(3)°, respectively]. In the crystal, each cation is linked to its adjacent anion by two N-H?O hydrogen bonds; the dihedral angle between the pyridine and benzene rings is 2.22?(10)°. The ion pairs are linked by further N-H?O inter-actions.

| S-EPMC3200597 | biostudies-literature

Bis[4-amino-3,5-bis-(pyridin-2-yl)-4H-1,2,4-triazole-?N,N]bis-(benzene-1,2-dicarb-oxy-lic acid-?O)copper(II) bis-(2-carb-oxy-benzoate).

Project description:In the complex cation of the title salt, [Cu(C(12)H(10)N(6))(2)(C(8)H(6)O(4))(2)](C(8)H(5)O(4))(2), the Cu(II) atom, lying on an inversion center, exhibits a distorted octa-hedral geometry defined by four N atoms from two 4-amino-3,5-bis-(pyridin-2-yl)-4H-1,2,4-triazole ligands in the equatorial plane and two axial O atoms from two benzene-1,2-dicarb-oxy-lic acid ligands. In the crystal, the complex cations and the monodeprotonated 2-carb-oxy-benzoate anions are connected by O-H?O and N-H?O hydrogen bonds, forming a tape along [100]. Adjacent tapes are further linked into a three-dimensional arrangement via ?-? stacking inter-actions between the triazole and benzene rings and between the pyridine and benzene rings [centroid-centroid distances = 3.6734?(14)/3.9430?(16) and 3.8221?(14)?Å]. Intra-molecular N-H?N and O-H?O hydrogen bonds are also observed.

| S-EPMC3274868 | biostudies-other

Bis(2-amino-pyridinium) 2,5-dicarb-oxy-benzene-1,4-dicarboxyl-ate.

Project description:In the title compound, 2C(5)H(7)N(2) (+)·C(10)H(4)O(8) (2-), the 2-amino-pyridinium (2-apyH) cation and 2,5-dicarb-oxy-benzene-1,4-dicarboxyl-ate (btcH2) anion are both nearly planar, with r.m.s. deviations of 0.015 and 0.050?Å, respectively. The angle between the latter least-squares planes is 17.68?(9)°. The overall crystal structure results from the packing of two-dimensional networks, formed by alternating 2-apyH and btcH2 linked by hydrogen bonds, parallel to (100).

| S-EPMC3344628 | biostudies-literature

Benzene-1,3-dicarb-oxy-lic acid-1,2-bis-(4-pyrid-yl)ethene (1/1).

Project description:In the title compound, C(12)H(10)N(2)·C(8)H(6)O(4), the asymmetric unit contains two halves of 1,2-bis-(4-pyrid-yl)ethene (bpe) mol-ecules and one benzene-1,3-dicarb-oxy-lic acid (1,3-H(2)BDC) mol-ecule. These bpe and 1,3-H(2)BDC mol-ecules are linked by classical O-H?N hydrogen bonds, forming an extended one-dimensional zigzag chain. Each chain is further linked with neighboring ones by ?-? inter-actions between the pyridine and aromatic rings [centroid-centroid distances = 3.9306?(15)?Å] and the pyridine rings of pairs of symmetry-related mol-ecules [centroid-centroid distances = 3.5751?(15), 3.7350?(15) and 3.6882?(15)?Å], with the formation of a three-dimensional supra-molecular framework.

| S-EPMC3247433 | 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