β-蒿甲醚的多晶型、晶体结构解析与晶习研究  

Polymorphism,crystal structure and crystal habit of β-artemether

作　　者：张扬[1,2] 刘琼璋[1] 张端科[1] 江燕斌[1] 

机构地区：[1]华南理工大学化学与化工学院,广东广州510640 [2]广西师范大学化学化工学院,广西桂林541004

出　　处：《化工学报》2011年第10期2958-2963,共6页CIESC Journal

基　　金：国家自然科学基金项目(21076084,20676046);中央高校基本科研业务费项目(2011ZZ0006)~~

摘　　要：考察了不同结晶方式及条件对蒿甲醚晶型的影响,通过X射线单晶衍射和X射线粉末衍射表征,结合分子动力学模拟,利用直接空间解析方法,对所确定的β-蒿甲醚两种多晶型进行了结构分析。通过热分析考察了两种晶型的热稳定性,采用BFDH模型和AE模型,对β-蒿甲醚A晶型的理论晶习进行了模拟预测。结果表明,β-蒿甲醚两种多晶型的晶胞结构分别为单斜晶系、P21空间群和三斜晶系、P-1空间群,温度会导致β-蒿甲醚多晶型之间的可逆转变,通过模拟获得的A晶型理论晶习与实际生长情况相近。Polymorphism is a key crystal product property. The effects of crystallization method and operating condition on polymorphism of β-artemether were investigated. Single-crystal X-ray diffraction and X-ray powder diffraction （XRPD） were performed to identify the crystal structure of β-artemether, and molecular dynamics simulation coupled with the direct-space approach was used to simulate the crystal structure based on XRPD pattern of β-artemether polymorph. Two crystal structures were confirmed, one was a monoclinic crystal with space group of P21, the other was a triclinic crystal with space group of P-1. DSC analysis and XRPD patterns showed that the polymorphs of β-artemether were enantiotropic, and temperature was the key factor that affected polymorphic transformation. The crystal habit of polymorph A was predicted based on AE model and BFDH model, and the results showed that the theoretical crystal habit based on AE model coincided with the observed crystal habit.

关 键 词：β-蒿甲醚 多晶型 晶体结构 晶习 直接空间结构解析方法 

分 类 号：TQ028.8[化学工程]