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4-[(3-Benzamido-methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-7-yl)carbon-yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate.

ABSTRACT: The asymmetric unit of the title compound, C(27)H(21)N(7)O(4)S·0.06H(2)O, contains four syndone mol-ecules and a water mol-ecule with a site occupancy of 0.25. In two of the syndone mol-ecules, three atoms in a terminal phenyl ring are disordered over two sets of sites, with occupancy ratios of 0.500?(18):0.500?(18) and 0.512?(17):0.488?(17). The dihedral angles between terminal phenyl rings for the syndone mol-ecules are 23.3?(4), 45.57?(16), 68.46?(16) and 56.5?(3)°. In the crystal, mol-ecules are connected via N-H?N, N-H?O, O-H?O, O-H?N and C-H?O hydrogen bonds, forming a three-dimensional network.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3050302 | biostudies-other | 2010

REPOSITORIES: biostudies-other

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4-[(3-Benzamido-methyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-7-yl)carbon-yl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate.

Fun Hoong-Kun HK Hemamalini Madhukar M Nithinchandra Kalluraya Balakrishna B

Acta crystallographica. Section E, Structure reports online 20101215 Pt 1

The asymmetric unit of the title compound, C(27)H(21)N(7)O(4)S·0.06H(2)O, contains four syndone mol-ecules and a water mol-ecule with a site occupancy of 0.25. In two of the syndone mol-ecules, three atoms in a terminal phenyl ring are disordered over two sets of sites, with occupancy ratios of 0.500 (18):0.500 (18) and 0.512 (17):0.488 (17). The dihedral angles between terminal phenyl rings for the syndone mol-ecules are 23.3 (4), 45.57 (16), 68.46 (16) and 56.5 (3)°. In the crystal, mol-ecules ...[more]

PMID: 21522639

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