The crystal and molecular structure of quinuclidinyl benzilate hydrobromide.
The crystal and molecular structure of quinuclidinyl benzilate hydrobromide.
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氢溴酸奎宁环苯苯甲酸的晶体和分子结构。
DOI：
10.1107/s056774086900361x
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发表时间：
1969
期刊：
影响因子：
--
通讯作者：
D. Carlström
中科院分区：
文献类型：
--
作者：
A. Meyerhoeffer;D. Carlström
二苯羟乙酸奎宁环酯氢溴酸盐的晶体，C21 H23 O3 N。HBr为正交晶系，空间群为P2 a ~（212）x，晶胞中有4个分子式单元，晶胞尺寸为a= 11-17，B= 19.41，c= 9.01 ~ 10.01。通过重原子法求解晶体结构，并通过三维最小二乘法进行细化，最终R值为0.069。两个苯环之间的夹角为102 °，连接苯环与奎宁环的酯桥几乎是平面的。奎宁环骨架围绕其三重轴略微扭曲。羟基氧和羧基氧之间的短距离强烈表明分子内氢键。此外，奎尼丁氮和羟基氧似乎都与溴原子氢键键合。
Crystals of quinuclidinyl benzilate hydrobromide, C21H2303N. HBr, are orthorhombic, space group P2a212x with four formula units in a cell having the dimensions a= 11-17, b= 19.41, c= 9.01/~. The crystal structure was solved by the heavy-atom method and refined by three-dimensional least-squares to a final R value of 0.069. The two benzene rings make an angle of 102 to each other and the ester bridge connecting the benzene rings with the quinuclidine is almost planar. The quinuclidine skeleton is slightly twisted about its threefold axis. The short distance between the hydroxyl oxygen and the carboxyl oxygen strongly suggests an intramolecular hydrogen bond. Furthermore, both the quinuc-iidine nitrogen and the hydroxyl oxygen seem to be hydrogen-bonded to bromine atoms.