N-(4-硝基苯)-(L)-脯氨醇的晶体结构

The Crystal Structure of N-(4-Nitrophenyl)-(L)-Prolinol

Ｎ－（４－硝基苯）－（Ｌ）－脯氨醇晶体属单斜晶系，空间群为Ｐ２１，单胞参数为：ａ＝０．５２４３（１）ｎｍ，ｂ＝１．４８６０（６）ｎｍ，ｃ＝０．７１６６（１）ｎｍ，β＝１０５．１６（１）°ｖ＝０．５３８８４（ｎｍ）～３，Ｚ＝２，Ｄｃ＝１．３７０ｇ·ｃｍ～（－３），Ｆ（０００）＝２３６，μ＝０．９ｃｍ～（－１）在ＡＦＣ—５Ｒ四圆衍射仪上用ＭｏＫα射线，收集了０＜２θ＜５５．ｌ°的独立衍射点１４５７个．晶体结构 利用Ｍｕｌｔａｎ程序找出大多数非氢原子的初始坐标．后由差值Ｆｏｕｒｉｅｒ合成找出其它非氢原子坐 标．经全矩阵最小二乘精修，最终偏离因子为Ｒ＝０．０６０，Ｒｗ＝０．０５６．

N-(4-Nitrophenyl)-(L)-Prolinol crystal belongs to the monocline system, space group P21, laticc parameters: a=0.5243(1)nm, b=l.4860(6)nm, c=0.7166(1)nm, β=105.16(1)°, v=0.53884(nm)~3, Z=2, D=1.370g.cm^(-3), F(000)=236,μ=0.9cm^(-1). 1457 data of independent reflections were obtained by AFC-5R four-circle diffractometer through MoKα radiation. The crystal structure was determined by Multan program to re- search the initial parameters of majority nonhydrogen atoms, the other nonhydrogen atoms were gradually located by difference Fourier synthesis, the coordinate of hydrogen atoms were located by difference Fourier synthesis and theoretical calculation, and then refined by full-matrix-leastsquares, resulting in a final discrepancy factor R=0.060, Rw=0.56.