A晶型盐酸帕罗西汀晶体结构预测

利用Cerius2软件自带的晶体结构预测模块,以实验测得的A晶型盐酸帕罗西汀X射线粉末衍射数据为晶体结构预测结果的检测与筛选标准,以粉末衍射数据指标化得到的空间群作为参考,最终确定了A晶型盐酸帕罗西汀晶体分子的空间结构;在此基础之上进一步考察了半水盐酸帕罗西汀、A晶型盐酸帕罗西汀、盐酸帕罗西汀异丙醇化物之间的相对稳定性,从晶体结构的角度解释了三者之间晶型相互转换的原因。

Crystal structure prediction of paroxetine hydrochloride anhydrate form A

By indexing the PXHAA power X-ray diffraction data,the most possible crystal space groups of PXHAA were determined.According to these data,the crystal space lattice of PXHAA was determined by running Polymorph Predictor in commercial software Cerius2.The theoretical crystal habit of PXHAA was predicted by BFDH model and AE model respectively.The results of model prediction resemble the observed crystal morphology of experiment.Based upon the predicted crystal structure of PXHAA,the relative stability of paroxetine hydrochloride hemihydrate(PXHH),PXHAA and propan-2-ol solvate of PXH has been studied and the rule of the polymorphic transformation has also been detected.