(2S,4R)-2-(溴甲基)-2-(2,4-二氯苯基)-1,3-二氧环戊环-4-甲基苯甲酸酯的合成及晶体结构

合成了标题化合物并测定了其晶体结构。该化合物的化学式为C18H15O4BrCl2, Mr = 446.12。晶体为正交晶系, P212121空间群, 晶胞参数为: a = 7.1540(7), b = 23.367(1), c = 11.161(2) , V = 1865.7(3) 3, Z = 4, Dc = 1.588 g/cm3, F(000) = 896, (MoK? = 2.515 cm-1, R = 0.037, wR = 0.074, Flack系数为0.14(1)。晶体结构显示, 化合物中有2个手性碳原子, 为(2S,4R)构型, 整个分子呈沿b轴排列的波浪形的链状结构。

Synthesis and Studies on the Crystal Structure of (2S,4R)-2-Bromomethyl-2(2,4-dichlorophenyl) 1,3-dioxolan-4-methyl Benzoate

The title compound (C18H15O4BrCl2) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group P212121 with a = 7.1540(7), b = 23.367(1), c = 11.161(2) , V = 1865.7(3) 3, Z = 4, Dc = 1.588 g/cm3, F(000) = 896.0, (MoK? = 2.515 cm-1, R = 0.037, wR = 0.074 and Flack = 0.14(1). X-ray structure analysis shows that the space configuration of C18O4H15BrCl2 is a long wavy chain along the b-axis, and it has two chiral C atoms with (2S,4R) configurations. The molecular structure and packing arrangement in the unit cell of the title compound are shown in Figs.1 and 2, respectively. The cell constants for the compound are listed in Table 4.