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2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)malononitrile.

ABSTRACT: In the title compound, C12H7N3OS, the essentially planar thia-zole ring (r.m.s. deviation = 0.022?Å) forms dihedral angles of 84.88?(9) and 1.8?(3)° with the phenyl ring and the -C(CN)2 group (r.m.s. deviation = 0.003?Å), respectively. The mol-ecule has approximate local Cs symmetry. In the crystal, molecules are linked via C-H?N hydrogen bonds, forming chains propagating along [101]. The crystal studied was found to be an inversion twin with a refined 0.63?(1):0.37?(1) domain ratio.

SUBMITTER: Sakka OK

PROVIDER: S-EPMC3588553 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature

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2-(4-Oxo-3-phenyl-1,3-thia-zolidin-2-yl-idene)malononitrile.

Sakka Ola K OK Fleita Daisy H DH Harrison William T A WT

Acta crystallographica. Section E, Structure reports online 20130206 Pt 3

In the title compound, C12H7N3OS, the essentially planar thia-zole ring (r.m.s. deviation = 0.022 Å) forms dihedral angles of 84.88 (9) and 1.8 (3)° with the phenyl ring and the -C(CN)2 group (r.m.s. deviation = 0.003 Å), respectively. The mol-ecule has approximate local Cs symmetry. In the crystal, molecules are linked via C-H⋯N hydrogen bonds, forming chains propagating along [101]. The crystal studied was found to be an inversion twin with a refined 0.63 (1):0.37 (1) domain ratio. ...[more]

PMID: 23476542

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