| 杂氮三环化合物晶体的X射线衍射研究——Ⅰ.1-硫氰丙基-2,8,9-三氧杂-5-氮杂-1-硅三环[3,3,3,0~(1.5)]十一碳烷的晶体和分子结构 |
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| 引用本文： | 戴金璧,张季平,吴冶新,吴观丽.杂氮三环化合物晶体的X射线衍射研究——Ⅰ.1-硫氰丙基-2,8,9-三氧杂-5-氮杂-1-硅三环[3,3,3,0~(1.5)]十一碳烷的晶体和分子结构[J].结构化学,1983(2). |
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| 作者姓名： | 戴金璧 张季平 吴冶新 吴观丽 |
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| 作者单位： | 中国科学院生物物理所
(戴金璧，张季平)，中国科学院化学研究所
(吴冶新)，中国科学院化学研究所(吴观丽) |
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| 摘 要： | 目所指的化合物晶体,属于正交晶系,所属的空间群为Pbca,其晶胞参数为:a=10.575,b=12.215,c=20.786,Z=8。在PW1100四圆衍射仪上收集了1839个独立的衍射数据(I_0>3a(I_0))。晶体结构用直接法解出,经全矩阵和块对角矩阵最小二乘法修正,偏离因子R收敛到0.062。结构测定表明,化合物分子中三个五员环各对应的扭角具有相同的方向,其中两个环的构型基本相同,第三个环略显不同。
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X-Ray Study on the Atranes I. The Molecular Structure of 1-Thiocyanide Propyl-2,8,9-Trioxa-5-Aza-l-Silitricyclo-[3, 3, 3, 0~(1.5)] Undecane |
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| Abstract: | The Crystal (N C H12O3Si-CH2CH2CH2SCN) is orthorhombic, belonging to the space group Pbca with the cell dimensions a=10.575, b=12.215, c=20.786A, and Z=8. By using the direct methods and Fou-rier syntheses the structure has been solved and refined by the full and block diagonal matrix least-squares methods with 1839 observable independent reflections (2θ<136°). The residual factor R value converges to 0.062.The least-squares planes of the three five-membered rings in the molecule make angles of 119.9° , 113.8° and. 126.6° with each other. There is a significant torsion in each ring. The angles of deviation in 3 rings are from 11.7° to 45.0° , The corresponding deviation is in the same direction for each. The biggest angle is 3.4° larger than the smallest one. The configuration of two of them is almost the same, while the other one is slightly different. |
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