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Bis(2-amino-4-methyl-6-oxo-3,6-di-hydro-pyrimidin-1-ium) sulfate monohydrate.

ABSTRACT: In the title hydrated mol-ecular salt, 2C5H8N3O(+)·SO4 (2-)·H2O, the components are linked by N-H?Os and Ow-H?Os (s = sulphate, w = water) hydrogen bonds, generating a layer by a+b+c and 2a-b translations. The cations are arranged nearly in parallel and show displaced ?-? stacking centroid-centroid distance = 4.661?(2)?Å between adjacent layers.

SUBMITTER: Soudani S

PROVIDER: S-EPMC4120550 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature

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Bis(2-amino-4-methyl-6-oxo-3,6-di-hydro-pyrimidin-1-ium) sulfate monohydrate.

Soudani Sarra S Wenger Emmanuel E Jelsch Christian C Ben Nasr Cherif C

Acta crystallographica. Section E, Structure reports online 20140604 Pt 7

In the title hydrated mol-ecular salt, 2C5H8N3O(+)·SO4 (2-)·H2O, the components are linked by N-H⋯Os and Ow-H⋯Os (s = sulphate, w = water) hydrogen bonds, generating a layer by a+b+c and 2a-b translations. The cations are arranged nearly in parallel and show displaced π-π stacking centroid-centroid distance = 4.661 (2) Å between adjacent layers. ...[more]

PMID: 25161543

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Crystal structure of 2,4-di-amino-6-oxo-3,6-di-hydro-pyrimidin-1-ium p-toluene-sulfonate.

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Crystal structure of 2-amino-1,3-di-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium bromide monohydrate.

Project description:In the title hydrated salt, C12H8Br2N3O(+)·Br(-)·H2O, which was synthesized by the reaction of the pyridine derivative Schiff base N (1),N (4)-bis-(pyridine-2-yl-methyl-ene)benzene-1,4-di-amine with bromine, the asymmetric unit contains a 2-amino-1,3-di-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium cation, with a protonated pyridine moiety, a bromide anion and a water mol-ecule of solvation. The cation is non-planar with the di-bromo-substituted benzene ring, forming dihedral angles of 24.3?(4) and 11.5?(4)° with the fused pyridine and pyrazine ring moieties, respectively. In the crystal, the cations are linked through a centrosymmetric hydrogen-bonded cyclic R 4 (2)(8) Br2(H2O)2 unit by N-H?Br, N-H?O and O-H?Br hydrogen bonds, forming one-dimensional ribbons extending along b, with the planes of the cations lying parallel to (100).

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Project description:The asymmetric unit of the title salt, 2C4H8N5 (+)·SO4 (2-)·5H2O, contains four 2,4,6-tri-amino-pyrimidinium (TAPH(+)) cations, two sulfate anions and ten lattice water mol-ecules. Each two of the four TAPH(+) cations form dimers via N-H?N hydrogen bonds between the amino groups and the unprotonated pyrimidine N atoms [graph-set motif R 2 (2)(8)]. The (TAPH(+))2 dimers, in turn, form slightly offset infinite ?-? stacks parallel to [010], with centroid-centroid distances between pyrimidine rings of 3.5128?(15) and 3.6288?(16)?Å. Other amino H atoms, as well as the pyrimidinium N-H groups, are hydrogen-bonded to sulfate and lattice water O atoms. The SO4 (2-) anions and water mol-ecules are inter-connected with each other via O-H?O hydrogen bonds. The combination of hydrogen-bonding inter-actions and ?-? stacking leads to the formation of a three-dimensional network with alternating columns of TAPH(+) cations and channels filled with sulfate anions and water mol-ecules. One of the sulfate anions shows a minor disorder by a ca 37° rotation around one of the S-O bonds [occupancy ratio of the two sets of sites 0.927?(3):0.073?(3)]. One water mol-ecule is disordered over two mutually exclusive positions with an occupancy ratio of 0.64?(7):0.36?(7).

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| S-EPMC3884396 | biostudies-literature

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