Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl} methyl)sulfanyl]acetate monohydrate

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AKKURT M., Mague J. T., Mohamed S. K., Hussein B. R. M., Albayati M. R.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.70, pp.745-753, 2014 (ESCI)

• Publication Type: Article / Article
• Volume: 70
• Publication Date: 2014
• Doi Number: 10.1107/s1600536814012495
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.745-753
• Erciyes University Affiliated: Yes

Abstract

The title compound, C13H16N4O3S2 center dot H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C-H center dot center dot center dot O hydrogen bond, and an N-H center dot center dot center dot O hydrogen-bonding interaction involving the lattice water molecule. The packing involves N-H center dot center dot center dot N, N-H center dot center dot center dot O, O-H center dot center dot center dot N and O-H center dot center dot center dot 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).