Fernandes Philippe, Shankland Kenneth, Florence Alastair J, Shankland Norman, Johnston Andrea
Solid-State Research Group, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 27 Taylor Street, Glasgow G4 0NR, UK.
J Pharm Sci. 2007 May;96(5):1192-202. doi: 10.1002/jps.20942.
The crystal structures of gamma-carbamazepine (P1, Z' = 4) and chlorothiazide N,N-dimethylformamide solvate (1/2) (P2(1)/c, Z' = 2) have been determined from synchrotron and laboratory X-ray powder diffraction data, respectively, using simulated annealing. Both structures represent a significant challenge for global optimization and the successful solutions and subsequent refinements highlight the ever-expanding range of applicability of powder diffraction to structural problems of pharmaceutical relevance.
已分别使用模拟退火法从同步加速器和实验室X射线粉末衍射数据中确定了γ-卡马西平（P1，Z' = 4）和氯噻嗪N，N-二甲基甲酰胺溶剂化物（1/2）（P2(1)/c，Z' = 2）的晶体结构。这两种结构对于全局优化来说都是重大挑战，成功的解决方案及后续的精修突出了粉末衍射在与药物相关的结构问题上不断扩大的应用范围。
