Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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 π-π 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 π-stacked acridinium planes is 3.42 (3) Å.

SUBMITTER: Derikvand Z

PROVIDER: S-EPMC3051510 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Derikvand Zohreh Z Olmstead Marilyn M MM Attar Gharamaleki Jafar J

Acta crystallographica. Section E, Structure reports online 20110115 Pt 2

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 π-π 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. T ...[more]

PMID: 21523086

Similar Datasets

Acridinium 3-carb-oxy-pyrazine-2-carboxyl-ate.

Project description:The title ion pair, C(13)H(10)N(+)·C(6)H(3)N(2)O(4) (-), contains a protonated acridine cation and a 3-carb-oxy-pyrazine-2-carboxyl-ate monoanion, which are linked together through O-H⋯O, N-H⋯O and weak C-H⋯O hydrogen bonds. These hydrogen bonds generate a C(10) chain graph-set motif. The crystal structure is further stabilized by extensive π-π stacking inter-actions between nearly parallel [dihedral angle = 1.21(2)°] acridine systems. The shortest distance between the centroids of the six-membered rings within the cations is 3.6315 (8) Å. In addition, C-H⋯π edge-to-face inter-actions are present.

| S-EPMC3008091 | biostudies-literature

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

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

Project description: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 dihedral angles of the -CO(2)H and -CO(2) groups to the quinoline system are 8.47 (3) and 88.16 (6)°, respectively.

| S-EPMC3297889 | 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

2,3-Diamino-pyridinium 6-carb-oxy-pyridine-2-carboxyl-ate.

Project description:The asymmetric unit of the title proton-transfer compound, C(5)H(8)N(3) (+)·C(7)H(4)NO(4) (-), consists of one mono-deprotonated pyridine-2,6-dicarb-oxy-lic acid as anion and one protonated 2,3-diamino-pyridine as cation. The crystal packing shows extensive O-H⋯O, N-H⋯O and N-H⋯N hydrogen bonds. Thre are also several π-π inter-actions between the anions and also between the cations [centriod-centroid distances = 3.6634 (7), 3.7269 (7), 3.6705 (7) and 3.4164 (7) Å].

| S-EPMC3238974 | biostudies-literature

2-(4-Carb-oxy-piperidinium-1-yl)pyridine-3-carboxyl-ate.

Project description:The title compound, C(12)H(14)N(2)O(4), crystallizes as a zwitterion. A negative charge is delocalized in the deprotonated carboxyl group attached to the pyridine ring. The piperidine N atom accepts a proton and the ring is transformed into a piperidinium cation. There is an intra-molecular N-H⋯O hydrogen bond between the protonated NH and a carboxyl-ate O atom. In the crystal, an O-H⋯O hydrogen bond between the carboxyl group and the carboxyl-ate O atom of another mol-ecule generates a helix along the b axis.

| S-EPMC3297954 | 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

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

2-Amino-4-methyl-pyridinium 6-carb-oxy-pyridine-2-carboxyl-ate sesquihydrate.

Project description:In the title compound, C(6)H(9)N(2) (+)·C(7)H(4)NO(4) (-)·1.5H(2)O, extensive O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, as well as ion pairing, π-π stacking inter-actions [centroid-centroid distances = 3.4690 (8) and 3.6932 (8) Å between aromatic rings] occur in the crystal. There are hydrogen-bonding inter-actions between water mol-ecules, which result in cyclic tetra-meric water clusters. One of the water O molecules has half occupancy. In the anion molecules, the -CO(2) and -CO(2)H groups make torsion angles of 1.73 (18) and -12.14 (18)° with respect to the ring.

| S-EPMC3011762 | biostudies-literature

3-(Dihy-droxy-bor-yl)anilinium 6-carb-oxy-pyridine-2-carboxyl-ate.

Project description:In the anion of the title molecular salt, C(6)H(9)BNO(2) (+)·C(7)H(4)NO(4) (-), the dihedral angles between the -COO(2-) and -CO(2)H groups and their attached ring are 4.02 (13) and 21.41 (10)°, respectively. The B atom in the cation adopts a syn-syn geometry and the dihedral angle between the -B(OH)(2) group and its attached ring is 11.06 (5)°. In the crystal, O-H⋯O, N-H⋯O and N-H⋯N hydrogen bonds link the components into a three-dimensional network.

| S-EPMC3415001 | 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