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Crystal structure of ethyl 6-(2-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-tri-fluoro-meth-yl-1,3-diazinane-5-carboxyl-ate.

ABSTRACT: In the title compound, C14H14F4N2O3S, the central di-hydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro-benzene ring displaced by 0.596?(3)?Å from the other five atoms. The 2-fluoro-benzene ring is positioned axially and bis-ects the pyrimidine ring with a dihedral angle of 70.92?(8)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. The crystal structure features C-H?F, N-H?S and N-H?O hydrogen bonds, which link the mol-ecules into a three-dimensional network.

SUBMITTER: Krishnamurthy MS

PROVIDER: S-EPMC4420055 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 6-(2-fluoro-phen-yl)-4-hy-droxy-2-sulfanyl-idene-4-tri-fluoro-meth-yl-1,3-diazinane-5-carboxyl-ate.

Krishnamurthy M S MS Begum Noor Shahina NS

Acta crystallographica. Section E, Crystallographic communications 20150402 Pt 5

In the title compound, C14H14F4N2O3S, the central di-hydro-pyrimidine ring adopts a sofa conformation with the C atom bearing the 2-fluoro-benzene ring displaced by 0.596 (3) Å from the other five atoms. The 2-fluoro-benzene ring is positioned axially and bis-ects the pyrimidine ring with a dihedral angle of 70.92 (8)°. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features C-H⋯F, N-H⋯S and N-H⋯O hydrogen bonds ...[more]

PMID: 25995898

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