Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals
Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals
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DOI：
10.1021/ja065845a
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发表时间：
2006-11-15
影响因子：
15
通讯作者：
Jones, William
中科院分区：
文献类型：
--
作者：
Cabeza, Aurora J. Cruz;Day, Graeme M.;Jones, William
用计算方法成功地预测了两个药物分子卡马西平及其10，11-二氢乙酸衍生物的晶体结构。虽然前者的晶体结构是已知的先验，没有结构信息可用于后者。在进行任何实验工作之前，在计算机中生成可能的晶体结构。虽然纯药物分子的晶体结构非常不同，但在其晶格中掺入乙酸导致同晶型产物。
The crystal structures of two pharmaceutical moleculescarbamazepine and its 10,11-dihydro derivativewith acetic acid have been successfully predicted by computational methods. While the crystalline structure of the former was known a priori, no structural information was available for the latter. Possible crystal structures were generated in silico before any experimental work was performed. Although the crystal structures of the pure drug molecules are very different, incorporation of acetic acid in their crystal lattices results in isomorphic products.