Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate ethanol monosolvate
نویسندگان
چکیده
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).
منابع مشابه
Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate
In the title compound, C(14)H(14)F(4)N(2)O(3)S, the hexa-hydro-pyrimidine ring adopts a half-chair conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) ring. The crystal structure features O-H⋯S and N-H⋯S hydrogen bonds.
متن کاملCrystal structure of ethyl 6-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate
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 hydro...
متن کاملEthyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-4-trifluoromethyl-1,3-diazinane-5-carboxylate monohydrate
The asymmetric unit of the title compound, C(14)H(14)F(4)N(2)O(4)·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The two 1,3-diazinane rings adopt a half-chair conformation and the dihedral angles between their mean planes and those of the benzene rings are 75.65 (4)° and 49.41 (3)° in the two mol-ecules. The crystal structure is stabilized by ...
متن کاملrac-Ethyl 4-hydroxy-6-(2-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)perhydropyrimidine-5-carboxylate
In the title compound, C(14)H(15)F(3)N(2)O(5), prepared by reaction of 2-hy-droxy-benzaldehyde, ethyl 4,4,4-trifluoro-3-oxobutano-ate and urea, the tetra-pyrimidine ring adopts a half-chair conformation. The crystal structure is stabilized by five inter-molecular hydrogen bonds, three O-H⋯O and two N-H⋯O, giving cyclic dimers (through three hydrogen bonds) which are further extended into a two-...
متن کاملrac-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate
In the title compound, C(17)H(21)F(3)N(2)O(6)S, 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 0.0427 Å and forms a dihedral angle of 66.41 (5)° with the benzene ring. The mol-ecular conformation is stabilized by an intra-molecular hydroxyl O-H⋯O(carbox-...
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