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Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.

ABSTRACT: The title compound, C13H16N4O3S2·H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol-ecule. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond, and an N-H?O hydrogen-bonding inter-action involving the lattice water mol-ecule. The packing involves N-H?N, N-H?O, O-H?N and O-H?O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).

SUBMITTER: Akkurt M

PROVIDER: S-EPMC4120541 | biostudies-other | 2014 Jul

REPOSITORIES: biostudies-other

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Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.

Akkurt Mehmet M Mague Joel T JT Mohamed Shaaban K SK Hussein Bahgat R M BR Albayati Mustafa R MR

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

The title compound, C13H16N4O3S2·H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol-ecule. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond, and an N-H⋯O hydrogen-bonding inter-action involving the lattice water mol-ecule. The packing involves N-H⋯N, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on ...[more]

PMID: 25161542

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