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

页码：1192 / 1202

页数：11

共 35 条

[1] INDEXING OF POWDER DIFFRACTION PATTERNS FOR LOW-SYMMETRY LATTICES BY THE SUCCESSIVE DICHOTOMY METHOD [J].