| 杂氮三环化合物晶体的X射线衍射研究——Ⅱ.1-氯丙基-2,8,9-三氧杂-5-氮杂-1-硅三环[3,3,3,0~(1.5)]十一碳烷-3-酮的晶体与分子结构 |
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| 引用本文： | 戴金璧,张季平,吴冶新.杂氮三环化合物晶体的X射线衍射研究——Ⅱ.1-氯丙基-2,8,9-三氧杂-5-氮杂-1-硅三环[3,3,3,0~(1.5)]十一碳烷-3-酮的晶体与分子结构[J].结构化学,1983(2). |
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| 作者姓名： | 戴金璧 张季平 吴冶新 |
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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) |
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| 摘 要： | 题目所指的化合物(NC_6H_(10)O_4Si-CH_2CH_2CH_2Cl)属正交晶系,所属空间群为P2_12_12_1。晶胞参数:a=12.943,b=11.477,c=8.273。Z=4。取1243个可观测独立反射数据,用直接法和Fourier综合解得粗结构,经最小二乘修正,偏离因子R为0.049。三个五员环(Si,O,C,C,N)都有一个较大的扭角,分别为23.7°,41.6°,42.8°。其中带羰基环的最大扭角相对较小(23.7°)。三环最小二乘平面间夹角接近120°,分子中的氯丙基-CH_2CH_2CH_2C1近乎在一个平面上折叠。
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X-Ray Study on the AtranesⅡ、The Molecular Structure of 1 - Chloropropanyl -2, 8, 9 -Trioxa-5-Aza -1-Silitricyclo-[3, 3, 3, 0~(1.5)] Undecane -3- one |
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| Abstract: | Crystals of the compound presented in this paper (NC6H10O4Si-CH2CH2CH2C1 belong to the orthorhombic system with the space groupP212121 and the cell dimensions a=12.943, b=11.477, c=8.273A, and Z=4. Using direct methods and Fourier syntheses the structure has been solved and refined by the full and block diagonal matrix least-squares methods with 1243 independent reflections. The residual factor R value converged to 0.049.There is a significant torsion each in three five-membered rings, the angle of deviation from the least-squares plane of each ring being 23.7 , 41.6 , 42.8 respectively. Among them, the torsion of the ring with the carbonyl group is relatively small (23.7°). The atoms of the chloropropanyl group together with the Si atom lie in a plane, which is coplanar with that of the (Si,O2,C3,C4, ,N) five mem-bered ring. |
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