(Z)-2-羟基-3-苯甲酰丙烯酸甲酯的合成及晶体结构  

Synthesis and Crystal Structure of Methyl (Z)-2-Hydroxy-3-benzoylpropenoate

作　　者：孙国斌[1] 叶伟平[1] 金祥林[1] 裴伟伟[1] 

机构地区：[1]北京大学化学与分子工程学院,北京100871

出　　处：《Chinese Journal of Structural Chemistry》2003年第6期747-749,共3页结构化学（英文）

摘　　要：标题化合物C11H10O4的晶体结构用X-射线单晶衍射法测定。晶体属单斜晶系, P21/c空间群, 晶胞参数a = 12.136(1), b = 5.559(1), c = 14.615(2) ? b = 96.758(3), V = 979.1(3) ?, Z = 4, Mr = 206.19, Dc = 1.399 g/cm3, F(000) = 432, m(MoKa) = 0.107 mm-1。晶体结构用直接法解出, 经全矩阵最小二乘法对原子参数进行修正, 最终的偏离因子为R = 0.0453, wR = 0.0990。标题化合物形成了1个大的共轭体系, 含有1个稳定的烯醇结构。结构测定表明还存在着1个分子内氢键的结构, 它使烯醇结构更加稳定。The title compound C11H10O4 has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P2(1)/c with a = 12.136(1), b = 5.559.(1), c = 14.615(2) Angstrom, beta = 96.758(3)degrees, V = 979.1(3) Angstrom(3), Z = 4, M-r = 206.19, D-c = 1.399 g/cm(3), F(000) = 432 and mu(MoKalpha) = 0.107 mm(-1). The structure was solved by direct methods and refined by full-matrix least-squares techniques to the final R = 0.0453 and wR = 0.0990. X-ray analysis reveals that the compound is a stable enol with a big conjugated system, and an intramolecular hydrogen bond makes the enol more stable.

关 键 词：(Z)-2-羟基-3-苯甲酰丙烯酸甲酯 合成 晶体结构 分子内氢键 烯醇 

分 类 号：O625[理学—有机化学]