Solving molecular crystal structures from X-ray powder diffraction data:: The challenges posed by γ-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate

被引：42
|
作者：
Fernandes, Philippe
Shankland, Kenneth
Florence, Alastair J.
Shankland, Norman [1 ]
Johnston, Andrea
机构：
[1] Rutherford Appleton Lab, CCLRD ISIS Facil, Didcot OX11 0QX, Oxon, England
[2] Univ Strathclyde, Strathclyde Inst Pharm & Biomed Sci, Glasgow G4 0NR, Lanark, Scotland
来源：
JOURNAL OF PHARMACEUTICAL SCIENCES | 2007年 / 96卷 / 05期
基金：
英国工程与自然科学研究理事会;
关键词：
solid state; polymorphism; crystallization; hydrates/solvates; X-ray powder diffractometry; crystal structure; global optimization;
D O I：
10.1002/jps.20942
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
The crystal structures of gamma-carbamazepine (Pi, 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. (C) 2007 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 96:1192-1202, 2007
引用
收藏
页码：1192 / 1202
页数：11
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