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Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) sulfate dihydrate.

ABSTRACT: The crystal structure of the title compound, 2C(3)H(5)N(4)O(2) (+)·SO(4) (2-)·2H(2)O, displays a three-dimensional framework in which mixed infinite chains [oriented parallel to (510) and ([Formula: see text]10)] inter-fere, forming tunnels extending parallel to the c axis. Inter-molecular O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds ensure the unity of the structure and generate centrosymmetric R(4) (4)(14) and R(4) (2)(8) rings. The S atom lies on a twofold axis.

SUBMITTER: Ouakkaf A

PROVIDER: S-EPMC3089095 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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).

| S-EPMC3344471 | biostudies-literature

5-Amino-3-carb-oxy-1H-1,2,4-triazol-4-ium nitrate monohydrate.

Project description:The two-dimensional crystal packing of the title compound, C(3)H(5)N(4)O(2) (+)·NO(2) (-)·H(2)O, results from the stacking of well separated layers (i.e. with nothing between the layers) parallel to the (-113) plane in which adjacent cations adopt a head-to-head arrangement such that two -COOH groups are linked via two water mol-ecules (the water O atom behaves simultaneously as donor and acceptor of hydrogen bonds) and two -NH(2) groups are linked through two nitrate anions. This arrangement leads to alternating hydro-philic and hydro-phobic zones in which O-H?O and N-H?O hydrogen bonds, respectively, are observed.

| S-EPMC3344063 | biostudies-literature

Bis(2-amino-3-carb-oxy-pyrazin-1-ium) sulfate dihydrate.

Project description:The crystal structure of the title compound, 2C(5)H(6)N(3)O(2) (+)·SO(4) (2-)·2H(2)O, displays a variety of N-H?O and O-H?O hydrogen bonds in which all potential donors and acceptors are involved. In the crystal, cations and anions are inter-connected, forming R(3) (3)(10) and R(2) (2)(8) ring motifs whereas the anions and water mol-ecules form R(2) (3)(10) rings, which develop in chains running along [100]. The resulting three-dimensional network exhibits undulating sheets parallel to (011), marked by the presence of R(6) (6)(26) rings in which six cations are involved.

| S-EPMC3052097 | biostudies-literature

4-Amino-1H-1,2,4-triazol-1-ium nitrate.

Project description:The non-centrosymmetric crystal structure of the novel semi-organic title compound, C(2)H(5)N(4) (+)·NO(3) (-), is based on alternating layers of 4-amino-1H-1,2,4-triazolinium cations (formed by parallel chains of cations mediated by weak C-H?N hydrogen bonds) and nitrate anions inter-connected via linear and bifurcated N-H?O hydrogen bonds and weak C-H?O hydrogen bonds. N-H?N hydrogen bonds link the anions and cations.

| S-EPMC3050279 | biostudies-literature

1-{[4'-(1H-1,2,4-Triazol-2-ium-1-ylmeth-yl)biphenyl-4-yl]meth-yl}-1H-1,2,4-triazol-2-ium bis-(3-carb-oxy-5-iodo-benzoate)-5-iodo-benzene-3,5-dicarb-oxy-lic acid-water (1/2/2).

Project description:The neutral carb-oxy-lic acid mol-ecule and the carboxyl-ate anion in the title compound, C(18)H(18)N(6) (2+)·2C(8)H(4)IO(4) (-)·2C(8)H(5)IO(4)·2H(2)O, are both nearly planar (r.m.s. deviations = 0.034 and 0.045?Å, respectively). In the cation, the mid-point of the C-C bond linking the two benzene rings lies on a center of inversion, and the triazole ring is approximately perpendicular to the adjacent benzene ring [dihedral angle = 83.2?(3)°]. In the crystal, the cations, anions, carb-oxy-lic acid and lattice water mol-ecules are linked by N-H?O, O-H?N and O-H?O hydrogen bonds, generating a ribbon running along [1-10]. The crystal studied was a non-merohedral twin with the components in a 51.2?(1):48.8?(1) ratio.

| S-EPMC3344494 | biostudies-literature

5-Amino-1H-1,2,4-triazol-4-ium hydrogen oxalate.

Project description:In the title salt, C2H5N4 (+)·C2HO4 (-), the hydrogen oxalate anions form corrugated chains parallel to the c axis, linked by inter-molecular O-H?O hydrogen bonds. The 5-amino-1H-1,2,4-triazol-4-ium cations are connected into centrosymmetric clusters via weak C-H?N hydrogen bonds forming nine-membered rings with an R 3 (3)(9) motif. These clusters are inter-connected via anions through N-H?O hydrogen bonds, building a three-dimensional network.

| S-EPMC3793774 | biostudies-literature

1,4-Bis[4-(meth-oxy-carbon-yl)benz-yl]-1H-1,2,4-triazol-4-ium bromide.

Project description:In the title salt, C(20)H(20)N(3)O(4) (+)·Br(-), the dihedral angle between the benzene rings is 8.69?(16)°, and those between the benzene rings and the triazole ring are 69.98?(18) and 72.17?(18)°. In the crystal, C-H?Br hydrogen bonds link the cations and anions into chains along the c axis.

| S-EPMC3344652 | biostudies-literature

Diaqua-bis-{5-carb-oxy-2-[(1H-1,2,4-triazol-1-yl)meth-yl]-1H-imidazole-4-carboxyl-ato}zinc.

Project description:In the title compound, [Zn(C(8)H(6)N(5)O(4))(2)(H(2)O)(2)], the six-coordinate Zn(II) ion, which is located on an inversion center, has a distorted octa-hedral configuration. Each 5-carb-oxy-2-[(1H-1,2,4-triazol-1-yl)meth-yl]-1H-imidazole-4-carboxyl-ate ligand chelates to the Zn(II) ion through a triazole N atom and a carboxyl-ate O atom in the equatorial plane. The coordination sphere is completed by two water mol-ecules in axial positions. There is an intra-molecular O-H?O hydrogen bond in the ligand. In the crystal, mol-ecules are linked via inter-molecular O-H?O, O-H?N and N-H?N hydrogen bonds, forming a three-dimensional structure.

| S-EPMC3238584 | biostudies-literature

Bis{3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium} hexa-chloridobismuthate(III) nitrate dihydrate.

Project description:The asymmetric unit of the title hydrated salt, (C10H18N8S2)2[BiCl6]NO3·2H2O, contains two independent 3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium cations, one hexa-chloridobismuthate anion, one nitrate anion and two solvent water mol-ecules. The dihedral angles between the imidazole and triazole rings in the cations are 44.7?(3) and 89.4?(3)°. The Bi(III) ion is coordinated by six chloride ligands in a slightly distorted octa-hedral geometry. In each cation, an intra-molecular N-H?S hydrogen bond is observed. In the crystal, N-H?Cl, N-H?S, N-H?O, O-H?Cl, O-H?S and O-H?O hydrogen bonds connect the components into a three-dimensional network. In addtion, ?-? stacking inter-actions between inversion-related triazole rings are observed, with a centroid-centroid distance of 3.322?(3)?Å

| S-EPMC3772431 | biostudies-literature

5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

Project description:The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H?O and N-H?N hydrogen bonds parallel to the bc plane. Additional O-H?O and N-H?O hydrogen bonds involving the water mol-ecules and the organic mol-ecules lead to the formation of double-deck supra-molecular arrangements which are inter-connected along the a axis via ?-? stacking [centroid-centroid distance = 3.507?(3)?Å].

| S-EPMC3213518 | biostudies-literature

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