阿魏酸-含吡嗪环药物共晶的分子间作用力分析及PXRD图谱计算

Analysis of Intermolecular Interactions and Calculation of PXRD Diagrams of Ferulic Acid-Pyrazine Ring Containing Drugs Cocrystals

分析3种阿魏酸-含吡嗪环药物共晶的分子间作用力并计算其理论粉末X射线衍射图谱,为后续研究提供理论基础与数据支持。通过Mercury软件进行氢键分析及理论粉末X射线衍射图谱计算,通过CrystalExplorer软件进行Hirshfeld表面分析。计算获得了3种共晶的分子间作用力数据及理论粉末X射线衍射图谱。3种共晶种中存在多种分子间作用力,通过粉末X射线衍射图谱可以有效区分3种共晶。

To provide theoretical basis and data support for subsequent research through analyzing the intermolecular interactions and calculating theoretical powder X-ray dfraction diagrams of 3 ferulic acid-pyrazine ring containing drug cocrystals.Hydrogen bond analysis and theoretical powder X-ray diffraction diagram calculation were conducted by Mercury software,and Hirshfeld surface analysis was conducted by Crystal Explorer software.The intermolecular interactions data and theoretical powder X-ray diffraction diagram of 3 cocrystal were obtained.There are many different intermolecular interactions in the 3 cocrystals and the 3 cocrystals can be effectively distinguished by powder X-ray diffraction diagram.