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叶穗香茶菜甲素(PhyllostachysinA)与DMF包结物的化学计量式为C20H26O6·C3H7ON,用X衍射分析法测定其晶体结构。结晶呈无色透明块状,实验用晶体尺寸为0.6mm×0.6mm×0.8mm,属正交晶系,空间群为P212l2;,晶胞参数为a=10.895(3)、b=13.237(2)和c=15.373(3)A,晶胞体积为V=2217.0(3)A3,晶胞内分子数Z=4,计算晶体密度Dc=1.302gcm-3。应用直接法解析分子结构,以最小二乘法修正结构参数,最终可靠因子Rf=0.060,Rw=0.083。结果表明该结构是由叶稳香茶菜甲素与DMF分子以1:1比例通过氢键包结而形成的隧道型包结物。
The chemical formula of Phyllostachysin A and DMF inclusions was C20H26O6·C3H7ON, and the crystal structure was determined by X-ray diffraction analysis. The crystals are colorless and transparent blocks, and the experimental crystal size is 0.6mm×0.6mm×0.8mm, which is an orthorhombic system, the space group is P212l2; the unit cell parameters are a=10.895(3), b=13.237 (2) and c=15.373 (3) A, the cell volume was V=2217.0 (3) A3, and the number of intramolecular molecules Z=4, and the crystal density was calculated as Dc=1.302 gcm-3. The direct structure was used to analyze the molecular structure. The structural parameters were corrected by the least squares method. The final reliability factor was Rf=0.060 and Rw=0.083. The results show that the structure is a tunnel-type inclusion complex formed by hydrogen bond between phyllocardiolin and DMF molecules in a ratio of 1:1.