密环菌甲素晶体结构研究

THE CRYSTAL STRUCTURE OF ARMILLARINE

密环菌甲素(C_(24)H_(30)O_6)属正交晶系,空间群为P2_12_12_1,晶胞参数为a=18.784(9),b=14.002(7),c=8.598(5),z=4,计算密度D_c=1.216g·cm^(-3)。 使用菲利浦PW-1100四圆衍射仪收集衍射强度。该结构是在MULTAN-78求解失败以后,使用MULTAN-80,在正切修正时选择统计加权,获得成功。结构由全矩阵最小二乘方法修正,差值Fourier综合获得氢原子位置,最终的偏离因子R=0.

The Armillarine (C24H30O6) crystal belongs to the orthorhomcic system with space group P212121 and unit cell parameter α= 18.784(9)A, b = 14.002(7)A, c = 8.598(5)A, 2 = 4. The calculated density D0 = 1.216 g· cm-3.The intensity data were collected on the Philips PW-1100 diffractometer. The structure was determined by MULTAN-80 with the statistically weighted tangent formula after MULTAN-78 had been proved unsuccessful. The structure has been refined by full-matrix least-squares method to a final R value of 0.076 for 1624 reflexions. The hydrogen atom locations were determined by difference Fourier synthesis.