| 3-(p-甲苯基)磺酰氨基-2,6-哌啶二酮(C_(12)H_(14)O_4N_2S)的晶体结构和分子结构研究 |
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| 引用本文： | 张艳明,张绍辉,罗保生.3-(p-甲苯基)磺酰氨基-2,6-哌啶二酮(C_(12)H_(14)O_4N_2S)的晶体结构和分子结构研究[J].结构化学,1990(4). |
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| 作者姓名： | 张艳明 张绍辉 罗保生 |
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| 作者单位： | 武汉大学化学系
(张艳明，张绍辉)，武汉大学分析测试中心(罗保生) |
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| 摘 要： | 采用X-射线单晶衍射和INDO量子化学计算法研究了标题化合物的晶体和分子结构。标题化合物的分子式C_(12)H_(14)O_4N_2S,Mr=282.31,三斜晶系,空间群P,a=7.229(2),b=8.7922(9),c=11.242(1);α=70.339(8)°,β=71.15(2)°,γ=87.88(2)°;V=634.8(7),Z=2,D_c=1.476g/cm~3,R=0.037,R_w=0.037(W=1)。分子的哌啶二酮环中C=O和C—N键长与多肽分子的相应键长相一致。根据INDO计算结果讨论了标题化合物的水解反应活性。
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Crystal and Molecular Structure of 3- (p-Toluenesulfon- Amido)-2, 6-Piperidinedione (C_(12)H_(14)O_4N_2S) |
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| Abstract: | The title crystal and molecular structure have been studied by X-ray diffraction analysis and by INDO calculation of quantum chemistry. Space group PT,a=7. 229(2),b=8. 7922(9) ,c= 11. 242 (1)A;α=70. 339(8),β=71. 15(2),γ=87. 88(2)°;V = 634. 8(7) A3,Z=2,DC=1. 476 g/cm3,R = 0. 037. The bond lengths of C = O and C-N in acylamide are close to the corresponding bond lengths in peptides. Hydrolysis of title compound has two probable products (Ⅱ).The results of ourstudies proposed that (Ⅰ) should be the major product. |
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