Yang Feng-Ling, Fa Wen-Jun
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1280-1. doi: 10.1107/S1600536811015376. Epub 2011 Apr 29.
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).
标题化合物C(14)H(15)F(3)N(2)O(4)S·C(2)H(5)OH是由4-羟基苯甲醛、4,4,4-三氟-3-氧代丁酸乙酯与硫脲反应制备而成。六氢嘧啶环呈半椅式构象，由不包括与乙氧羰基相连的C原子的环原子形成的平均平面的均方根偏差为0.0333 Å，该平面与苯环之间的二面角为56.76(5)°。分子构象通过分子内O-H⋯O氢键得以稳定，形成一个S(6)环。晶体结构通过分子间O-H⋯O、O-H⋯S、N-H⋯O和N-H⋯S氢键得以稳定。酯单元的乙基在两个位置上无序排列，占有率比为0.757(10):0.243(10)。
