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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. | LitMetric

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.

Acta Crystallogr E Crystallogr Commun

Department of Studies in Chemistry, Central College Campus, Bangalore University, Bangalore 560 001, Karnataka, India.

Published: May 2015

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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420055PMC
http://dx.doi.org/10.1107/S2056989015005836DOI Listing

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