Ethyl 4-hy-droxy-6-(4-hy-droxy-phen-yl)-4-trifluoro-methyl-2-sulfanyl-idene-1,3-diazinane-5-carboxyl-ate ethanol monosolvate.

ABSTRACT: The title compound, C(14)H(15)F(3)N(2)O(4)S·C(2)H(5)OH, was prepared by reaction of 4-hy-droxy-benzaldehyde, ethyl 4,4,4-trifluoro-3-oxobutano-ate and thio-urea. The hexa-hydro-pyrimidine ring adopts a half-chair conformation, the mean plane formed by the ring atoms excluding the C atom bonded to the eth-oxy-carbonyl group has an r.m.s. deviation of 0.0333?Å, and the dihedral angle between this plane and the benzene ring is 56.76?(5)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. The crystal structure is stabilized by inter-molecular O-H?O, O-H?S, N-H?O and N-H?S hydrogen bonds. The ethyl group of the ester unit is disordered over two positions, with an occupancy ratio of 0.757?(10):0.243?(10).

SUBMITTER: Yang FL 

PROVIDER: S-EPMC3089211 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature