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失碳倍半萜内酯的分子式为C14H20O3,属正交晶系,空间群为D24-P21 21 21。晶胞参数为α=7.526(3)?,b=24.642(10)?,c=6.887(2)?。晶胞内分子数z=4,计算密度Dx=1.23(g·cm-3。用RASA-IIS四圆衍射仪收集衍射强度数据。用直接法(MULTAN-80)测定晶体结构时曾遭遇失败,改善了起始套衍射点的指标分布后,才获得正确结构解。用准对角矩阵最小二乘法修正了结构参数,对全部独立可观察点,R=0.059。由差值Fouruer综合获得了全部氢原子坐标。最后就原起始套失败的原因和新选起始套的依据作了必要的分析。The molecular formula of Norsesquilerpenoid Lactone is C14H20O3. The crystal belongs to the orthogonal system, with space group D24-P21 21 21. The cell dimensions are α=7.526(3)?, b=24.642(10)?, c=6.887(2)?. Four molecules are contained in a cell (z = 4). Intensity data were collected on a RASA-IIS four circle diffractometer.The original MULTAN-80 was proved to be not successful in solving the structure. The correct structure solution was obtained by improving distribution of reflexion indexes.Finally, we analyse the cause of failure that original start set created and give reason for selecting new one.
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