rac-Ethyl4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate

被引:0
作者
Li, Yong-Qiang [1 ]
Ju, Zhi-Yu [2 ]
机构
[1] Nankai Univ, Inst Elemento Organ Chem, State Key Lab Elemento Organ Chem, Tianjin 300071, Peoples R China
[2] Xuchang Univ, Coll Chem & Chem Engn, Xuchang, Henan 461000, Peoples R China
关键词
data-to-parameter ratio = 19.0; mean ̄(C-C) = 0.002 Å; R factor = 0.033; single-crystal X-ray study; T = 113 K; wR factor = 0.080;
D O I
10.1107/S1600536812041013
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
In the title compound, C17H21F3N2O6S, the hexahydropyrimidine ring adopts a half-chair conformation: the mean plane formed by the ring atoms excluding the C atom bonded to the ethoxycarbonyl group has an r.m.s. deviation of 0.0427 angstrom and forms a dihedral angle of 66.41 (5)degrees with the benzene ring. The molecular conformation is stabilized by an intramolecular hydroxyl O-H center dot center dot center dot O-carboxyl hydrogen bond, generating an S(6) ring. In the crystal, pairs of N-H center dot center dot center dot S and N-H center dot center dot center dot O hydrogen bonds give rise to the formation of twodimensional networks lying parallel to the ab plane, which incorporate graph-set motifs R-2(2)(8) and R-2(2)(16), respectively.
引用
收藏
页码:O3092 / +
页数:10
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