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中国物理学会期刊

青蒿素降解产物桥酮倍半萜内酯的分子和晶体结构测定

CSTR: 32037.14.aps.32.553

THE MOLECULAR AND CRYSTAL STRUCTURE OF DEGRADATION PRODUCT ARTEMISININE-ENDOCYCLIC KETONE SESQUITERPENE LACTONE

CSTR: 32037.14.aps.32.553
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  • 青蒿素降解产物桥酮倍半萜内酯(C14H20O3)晶体属于正交晶系,空间群为P212121,晶胞参数a=16.997?,b=10.298?,c=7.394?,α=β=γ=90°,晶胞内分子数z=4。在PW-1100四圆衍射仪上收集三维衍射强度数据,其结构是用多解法求得,经块对角线矩阵最小二乘法修正,最后偏离因子R=0.084。此化合物的分子结构中的A/B两个六元环为顺式联结。

     

    This compound is a QINGHAOSU degradation product. The molecule consists of 14 carbon, 20 hydrogen, and 3 oxygen atoms. It crystallizes in the orthorhombic system with space group P21 21 21. There are four molecules in a unit cell, the lattice parameters are a = 16.997?, b = 10.298?, and c = 7.394?.The three-dimensional intensity data were collected by using PW-1100 four-circle diff-ractometer and the number of the independent diffractions amounts to 1377. The crystal structure was solved by direct methods. The positions of 14 atoms were given by E map and the additional carbon atom sites were obtained by cycle of Fourier synthses. The structure was refined by block-diagonal least square method. The final R-factor is 0.084.

     

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