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N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

ABSTRACT: In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8?(1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531?(9) and 0.469?(9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H?O, O-H?O and O-H?N hydrogen bonds link the mol-ecules, forming a three-dimensional supra-molecular network. The crystal structure further shows ?-? stacking inter-actions [centroid-centroid distance = 3.5063?(13)?Å] between the pyridine rings.

SUBMITTER: Akkurt M

PROVIDER: S-EPMC3051725 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

Akkurt Mehmet M Celik Ismail I Demir Hale H Ozkırımlı Sumru S Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20110108 Pt 2

In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H⋯O, O-H⋯O ...[more]

PMID: 21522985

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