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1-[4-(4-Fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidin-5-yl]ethanone.

ABSTRACT: In the title mol-ecule, C(13)H(13)FN(2)OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 87.45?(14)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the fluorophenyl group, which has an axial orientation. N-H?O, N-H?S, C-H?F and C-H?O inter-molecular hydrogen bonds and a weak C-H?? inter-action involving the benzene ring are found in the crystal structure.

SUBMITTER: Anuradha N

PROVIDER: S-EPMC3435653 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

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1-[4-(4-Fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidin-5-yl]ethanone.

Anuradha N N Thiruvalluvar A A Chitra S S Devanathan D D Butcher R J RJ

Acta crystallographica. Section E, Structure reports online 20120801 Pt 9

In the title mol-ecule, C(13)H(13)FN(2)OS, the heterocyclic ring adopts a slightly distorted flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 87.45 (14)° with the benzene ring. The thione, acetyl and methyl groups lie on the opposite side of the heterocyclic mean plane to the fluorophenyl group, which has an axial orientation. N-H⋯O, N-H⋯S, C-H⋯F and C-H⋯O inter-molecular hydrogen bonds and a weak C-H⋯π inter-action involving the benzene ring a ...[more]

PMID: 22969526

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