The crystal and molecular structure of saccharin (o-sulphobenzoic imide)
The crystal and molecular structure of saccharin (o-sulphobenzoic imide)
复制标题
糖精（邻磺基苯甲酰亚胺）的晶体和分子结构
DOI：
10.1039/j29680000376
复制
发表时间：
1968
期刊：
影响因子：
--
通讯作者：
J. Bart
中科院分区：
文献类型：
--
作者：
J. Bart
糖精晶体，o-[图略]，通过三维X射线方法显示为单斜晶系，空间群P21/c，a=9·563，b=6·913，c=11·822A，β=103°51′。最终参数通过线性衍射仪收集的 1609 个强度的结构振幅进行最小二乘精修获得。最终R为0·052。对于氢原子，涉及重原子的键长 (0·003 A) 和角度 (0·2°) 的标准偏差要大一个数量级。在苯环中观察到显着且对称的面内畸变，五元环中的应变导致大的角度畸变。尽管如此，除硫上的氧原子外，重原子的最大面外弯曲仅为 0·014 A。与许多酰亚胺一样，跨对称中心形成强 N–H ⋯ O 氢键，两个参与酰亚胺基团的平面间隔不超过 0·032 A。讨论了堆积排列。
Crystals of saccharin, o-[graphic omitted], have been shown by three-dimensional X-ray methods to be monoclinic, space group P21/c, a= 9·563, b= 6·913, c= 11·822A, β= 103° 51′. The final parameters were obtained by a least-squares refinement with the structure amplitudes of 1609 intensities collected with a linear diffractometer. The final R was 0·052. Standard deviations for bond lengths (0·003 A) and angles (0·2°) involving the heavy atoms are an order of magnitude larger in the case of hydrogen atoms. Significant and symmetrical in-plane distortions were observed in the benzene ring, and strain in the five-membered ring results in large angular distortions. Despite this, the maximum out-of-plane bending, except for the oxygen atoms at sulphur, is only 0·014 A for the heavy atoms. As in many imides, strong N–H ⋯ O hydrogen-bonds are formed across centres of symmetry, the planes of the two participating imide groups being separated by no more than 0·032 A. The packing arrangement is discussed.