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

ABSTRACT: 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.

SUBMITTER: Guo YP

PROVIDER: S-EPMC2967941 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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]).

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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).

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Zwitterionic 4-carb-oxy-2-(1-methyl-pyridin-1-ium-4-yl)-1H-imidazole-5-carboxyl-ate.

Project description:In the title zwitterionic mol-ecule, C(11)H(9)N(3)O(4), the imidazole and pyridine rings form a dihedral angle of 2.60?(2)°. An intra-molecular O-H?O hydrogen bond occurs. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers. Weak inter-molecular C-H?O inter-actions further consolidate the crystal packing.

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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, ?-? 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.

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1,1'-[1,4-Phenyl-enebis(methyl-ene)]bis-(2-methyl-1H-imidazol-3-ium) 2,4-dicarb-oxy-benzene-1,5-dicarboxyl-ate monohydrate.

Project description:In the dication of the title compound, C(16)H(20)N(4) (2+)·C(10)H(4)O(8) (2-)·H(2)O, the dihedral angles formed by mean planes of the imidazolium rings and the benzene ring are 69.05?(18) and 89.1?(2)°. In the crystal, the components are linked into a three-dimensional network by inter-molecular N-H?O and O-H?O hydrogen bonds.

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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

1H-Imidazol-3-ium-4-carboxyl-ate.

Project description:In the title compound, C(4)H(4)N(2)O(2), both imidazole N atoms are protonated and carboxyl-ate group is deprotonated, resulting in a zwitterion. The mol-ecule is essentially planar, with an r.m.s. deviation of 0.012?(1)?Å. In the crystal, N-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.674?(2)?Å] between the imidazole rings link the mol-ecules into a three-dimensional supra-molecular network.

| S-EPMC3254480 | biostudies-other

Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate.

Project description:In the title compound, 2C(3)H(5)N(4)O(2) (+)·H(2)PO(4) (-)·NO(3) (-)·C(3)H(4)N(4)O(2), three independent 5-amino-1H-1,2,4-triazol-3-carb-oxy-lic acid moieties are observed. Two are in the form of cations, while the third is in the zwitterionic form. The triazole rings in the two cations are almost coplanar, making an angle of 4.11?(7)°. Layers parallel to the (20-1) plane, resulting from hydrogen bonding of the organic mol-ecules and the nitrate anions, are linked via H(2)PO(4) (-) infinite zigzag chains running parallel to the c axis. The crystal studied was an inversion twin, with refined components of 0.33?(7) and 0.67?(7).

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1-(4-Carb-oxy-phen-yl)-1H-imidazol-3-ium chloride dihydrate.

Project description:In the crystal structure of the title compound, C(10)H(9)N(2)O(2) (+)·Cl(-)·2H(2)O, the components are linked by O-H?O, N-H?O, O-H?Cl and N-H?Cl hydrogen bonds. In the cation, the imidazole ring is oriented at a dihedral angle of 13.67?(17)° with respect to the benzene ring. In the crystal, ?-? stacking occurs between nearly parallel benzene rings, which are oriented at a dihedral angle of 3.4?(1)°, the centroid-centroid distance being 3.798?(3)?Å.

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Ethane-1,2-diaminium bis-(4-carb-oxy-2-propyl-1H-imidazole-5-carb-oxy-ate) monohydrate.

Project description:In the title hydrated molecular salt, C(2)H(10)N(2) (2+)·2C(8)H(9)N(2)O(4) (-)·H(2)O, an intra-molecular O-H?O hydrogen bond occurs in the anion, forming an S(7) ring. The -CO(2) and -CO(2)H groups make dihedral angles of 3.2?(2) and 2.0?(3)°, respectively, with the five-membered ring. In the crystal, N-H?O, N-H?N and O-H?O hydrogen bonds lead to the formation of a three-dimensional supra-molecular architecture. The methyl group in the anion is disordered over two sets of sites in a 0.716?(9):0.284?(9) ratio. The ethylenediamine cation is generated by symmetry and the water molecule lies on a twofold axis.

| S-EPMC3414266 | biostudies-literature

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