一个新的奥氮平甲醇水合物的晶体结构和Hirshfeld表面分析

One New Olanzapine Methanol Hemisolvate Dihemihydrate:Crystal Structure and Hirshfeld Surface Analysis

目的研究奥氮平新的晶型及共晶的晶体结构,并分析其分子间作用力。方法采用缓慢溶剂蒸发法制备晶体,利用单晶X射线衍射法测定其晶体结构,并采用Hirshfeld表面分析法分析其分子间作用力。结果在与糖精共结晶时获得一种奥氮平甲醇水合物,属于单斜晶系,空间群为P2_(1)/c,不对称单元中含有1分子奥氮平,0.5分子甲醇及2个0.5分子水。晶胞中溶剂分子作为桥梁剂通过氢键作用将中心对称的奥氮平二聚体超分子紧密联系起来。Hirshfeld表面分析表明,分子中H…H作用为最主要的分子间作用。结论成功获得一种新的奥氮平甲醇水合物,为奥氮平药物的晶型研究提供新的思路以及数据支撑。

Objective To investigate and develop new crystal forms and co-crystals of olanzapine,and analyze their intermolecular interactions.Methods The crystals were obtained by recrystallization and determined by single crystal X-ray diffraction(SXRD),and their intermolecular interactions were analyzed by a Hirshfeld surface method.Results An olanzapine solvate was obtained upon attempted co-crystallization with saccharin.It belongs to the monoclinic system with space group P2_(1)/c.The asymmetric unit contains 1 molecule of olanzapine,0.5 molecule of methanol,and two 0.5 molecules of water.The solvent molecules acted as bridges and linked with the centrosymmetric dimers of olanzapine through hydrogen-bonding interactions.The H…H interaction was the predominate type of intermolecular interactions according to Hirshfeld surface analysis.Conclusion In this paper,a new olanzapine methanol hemisolvate dihemihydrate was successfully obtained,and it provides new ideas and data support for the research of polymorphism of olanzapine.