Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Carb-oxy-quinolin-1-ium-2-carboxyl-ate monohydrate.

ABSTRACT: The title compound, C(11)H(7)NO(4)·H(2)O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O-H?O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, ?-? inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749?(1)?Å] and the dihedral angles of the -CO(2)H and -CO(2) groups to the quinoline system are 8.47?(3) and 88.16?(6)°, respectively.

SUBMITTER: Wang X

PROVIDER: S-EPMC3297889 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

3-Carb-oxy-quinolin-1-ium-2-carboxyl-ate monohydrate.

Wang Xing X Liu Chun-Bo CB Yan Yong-Sheng YS Wang Shen-Tang ST Zhang Qing Q

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

The title compound, C(11)H(7)NO(4)·H(2)O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O-H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, π-π inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749 (1) Å] and the dihedra ...[more]

PMID: 22412692

Similar Datasets

5-Carb-oxy-2-isopropyl-1H-imidazol-3-ium-4-carboxyl-ate monohydrate.

Project description:In the title compound, C(8)H(10)N(2)O(4)·H(2)O, the imidazole N atom is protonated and one of the carboxyl-ate groups is deprotoned, forming a zwitterion. An intra-molecular O-H?O hydrogen bond occurs. The crystal structure is stabilized by inter-molecular N-H?O and O-H?O hydrogen bonds. In addition, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into two-dimensional networks parallel to (10[Formula: see text]).

| S-EPMC3152056 | biostudies-literature

4-Carb-oxy-2-methyl-1H-imidazol-3-ium-5-carboxyl-ate monohydrate.

Project description:In the title compound, C(6)H(6)N(2)O(4)·H(2)O, one carboxyl group is deprotonated and one imidazole N atom is protonated. The organic mol-ecule, excluding methyl H atoms, is essentially planar, with an r.m.s. deviation of 0.0156 (1) Å. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link mol-ecules into chains along the b axis; these chains are further linked via O-H⋯O hydrogen bonds involving the water O atoms and carboxyl O atoms, generating a two-dimensional supra-molecular framework.

| S-EPMC2967941 | biostudies-literature

Acridin-10-ium 6-carb-oxy-pyridine-2-carboxyl-ate.

Project description:The title compound, C(13)H(10)N(+)·C(7)H(4)NO(4) (-), consists of a protonated acridinium cation and a 6-carb-oxy-pyridine-2-carboxyl-ate monoanion. The carboxyl-ate group of the anion appears to be delocalized on the basis of the nearly equivalent C-O bond lengths. In the crystal, the anions are connected by strong O-H?O hydrogen bonds, forming chains along the b axis. The acridinium cations are linked to the anionic chains by strong N-H?O hydrogen bonds between the carboxyl-ate group of the anion and the N-H group of the cation. Along the b axis, successive chains stack in opposite directions. Weak inter-molecular C-H?O hydrogen bonds further stabilize the crystal structure.

| S-EPMC3254532 | biostudies-literature

5-Amino-6-methyl-quinolin-1-ium 3-carb-oxy-propano-ate.

Project description:The asymmetric unit of the title salt, C10H11N2 (+)·C4H5O4 (-), consists of two independent 5-amino-6-methyl-quinolin-1-ium cations and two 3-carb-oxy-propano-ate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026?(3) and 0.016?(2)?Å. In the crystal, the cations and anions are linked via N-H?O and O-H?O hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C-H?O hydrogen bonds and ?-? stacking inter-actions, with centroid-to-centroid distances of 3.7283?(15) and 3.8467?(15)?Å, are observed. The crystal structure also features weak C-H?O hydrogen bonds between the layers.

| S-EPMC3629592 | biostudies-literature

4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

Project description:The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085?Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7?(4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plane of the benzene ring [C-C-C-O(carbon-yl) torsion angles = -118.1?(2), -157.6?(2), 4.3?(3) and 77.3?(3)°]. In the crystal, the ions and water mol-ecules are consolidated into a three-dimensional architecture by O-H?O and N-H?O hydrogen bonding along with C-H?O inter-actions.

| S-EPMC3770392 | biostudies-literature

Acridinium 6-carb-oxy-pyridine-2-carboxyl-ate monohydrate.

Project description:The title compound, C(13)H(10)N(+)·C(7)H(4)NO(4) (-)·H(2)O or (acrH)(+)(pydcH)(-)·H(2)O, is a monohydrate of acridinium cations and a mono-deprotonated pyridine-2,6-dicarb-oxy-lic acid. The structure contains a range of non-covalent inter-actions, such as O-H?O, O-H?N and N-H?O hydrogen bonds, as well as ?-? stacking [range of centroid-centroid distances = 3.4783?(5)-3.8059?(5)?Å]. The N-H?O hydrogen bond between the donor acridinium cation and the carboxyl-ate acceptor is particularly strong. The average separation between the ?-stacked acridinium planes is 3.42?(3)?Å.

| S-EPMC3051510 | biostudies-other

3-(4-Carb-oxy-5-carboxyl-ato-1H-imidazol-2-yl)pyridin-1-ium monohydrate.

Project description:In the zwitterionic mol-ecule of the title compound, C(10)H(7)N(3)O(4)·H(2)O, one carboxyl group is deprotonated and the pyridine N atom is protonated. The pyridinium and imidazole rings form a dihedral angle of 5.23?(1)°. An intramolecular O-H?O hydrogen bond occurs. In the crystal, inter-molecular N-H?O, O-H?N and O-H?O hydrogen bonds link the zwitterions and water mol-ecules into sheets parallel to (102).

| S-EPMC3051609 | biostudies-literature

2-Amino-3-carb-oxy-pyrazin-1-ium perchlorate bis-(2-amino-pyrazin-1-ium-3-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title compound, C(5)H(6)N(3)O(2) (+)·ClO(4) (-)·2C(5)H(5)N(3)O(2)·H(2)O, comprises two symmetry-independent zwitterions, one cation, one perchlorate anion and one water mol-ecule. In the crystal, the three different types of organic entities are linked by N-H?O and N-H?N hydrogen bonds, forming undulating sheets parallel to (1-10). These sheets are in turn connected by O-H?N and O-H?O hydrogen bonds involving perchlorate anions and water mol-ecules, forming a three-dimensional network. Intra-molecular N-H?O and weak inter-molecular C-H?O hydrogen bonds are also present.

| S-EPMC3379306 | biostudies-other

N,N-Dimethyl-propane-1,2-diaminium bis-(6-carb-oxy-pyridine-2-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title proton-transfer compound, C(5)H(16)N(2) (2+)·2C(7)H(4)NO(4) (-)·H(2)O, consists of two mono-deproton-ated pyridine-2,6-dicarb-oxy-lic acid mol-ecules as anions, viz. (py-2,6-dcH)(-), one diprotonated N(1),N(1)-dimethyl-propane-1,2-diamine mol-ecule as a cation, viz. (dmpdaH(2))(2+), and one water mol-ecule. The crystal packing shows extensive O-H?O, N-H?O, N-H?N and O-H?N and weak inter-molecular C-H?O hydrogen bonds. These inter-actions link the (dmpdaH(2))(2+) cation, the (py-2,6-dcH)(-) anions and water mol-ecule and play an important role in the stabilization of crystal packing.

| S-EPMC3100043 | biostudies-literature

1-(2-Carb-oxy-eth-yl)-3-(carboxyl-atometh-yl)-2-ethyl-benzimidazol-1-ium monohydrate.

Project description:In the title compound, C14H16N2O4·H2O, three substituent groups are located on the same side of the benzimidazole ring plane. In the crystal, O-H?O hydrogen bonds and ?-? stacking between parallel imidazole rings [centroid-centroid distance = 3.858?(4)?Å] link the mol-ecules into a three-dimensional supra-molecular structure.

| S-EPMC3629598 | 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