1-苄基-2-(4-氟苯基)-2,5-二氢-4-羟基-5-氧代-1H-吡咯-3-羧酸甲酯的简便合成和结构表征

Synthesis and crystal structure of 1-benzyl-2-(4-fluorophenyl)-2,5-dihydro-4-hydroxy-5-oxo-1h-pyrrole-3-carboxylate

标题化合物(C19H16FNO4)以苄胺、对氟苯甲醛和丁炔酸二甲酯为原料,在醋酸溶剂中,120℃下经微波辐射合成得到的吡咯酮类衍生物.其结构通过单晶X射线衍射法确定,晶体属单斜晶系,空间群P21/c,相对分子质量Mr=341.33,晶胞参数a=1.579 19(14)nm,b=0.563 81(8)nm,c=2.028 1(2)nm,V=1.674 2(3)nm3,Z=4,晶胞密度Dc=1.354g/cm3,吸收系数μ=0.103mm-1,单胞中电子的数目F(000)=712.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=0.063 6,wR=0.095 8.在晶体结构中新形成的吡咯酮杂环近似于平面结构.

The title compound （C19 H16 FNO4 ） has been synthesized by the reaction of benzylamine, flu- orobenzaldehyde and butyne acid dimethyl ester in HOAc at 120~C under microwave irradiation. The Structure of title product was determined by single crystal X-ray diffraction. The crystal is monoclin- ic, space group P21/c, with Mr=341.33, a=1. 579 19（14） nm,b=0. 563 81（8） nm,c=2. 028 1（2） nm, V=1.674 2（3） nma, Z=4, Dc=1.354 g/cma,μ=0.103 mm-1, F（000）=712. The structure was solved by direct methods and refined by full-mat rix least squares method to the final R=0. 063 6, wR=O. 095 8. X-ray analysis reveals that the formation of new pyrrolidone ring in the crystal struc- ture is a coplanar structure.