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Crystal structure of 4-{[(cyano-imino)(methyl-sulfanyl)meth-yl]amino}-1,5-dimethyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one.

ABSTRACT: In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N-H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C-H⋯O inter-actions.

SUBMITTER: Elgemeie GH

PROVIDER: S-EPMC4331913 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature

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Crystal structure of 4-{[(cyano-imino)(methyl-sulfanyl)meth-yl]amino}-1,5-dimethyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one.

Elgemeie Galal H GH Abouzeid Mamdouh M Jones Peter G PG

Acta crystallographica. Section E, Crystallographic communications 20150101 Pt 1

In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N-H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C-H⋯O inter-actions. ...[more]

PMID: 25705464

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