Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis

被引：65

作者：

Shankland, K ^{[1
]}

David, WIF

Csoka, T

McBride, L

机构：

[1] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[2] Univ Strathclyde, Dept Pharmaceut Sci, Glasgow G1 1XW, Lanark, Scotland

来源：

INTERNATIONAL JOURNAL OF PHARMACEUTICS | 1998年 / 165卷 / 01期

基金：

日本科学技术振兴机构; 美国国家科学基金会;

关键词：

Ibuprofen; crystal structure solution; X-ray powder diffraction; genetic algorithm;

D O I：

10.1016/S0378-5173(98)00009-X

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The crystal structure of Ibuprofen has been solved from synchrotron X-ray powder diffraction data using a genetic algorithm based model building method. The performance of the algorithm is enhanced if additional prior chemical information is incorporated in the form of hard limits on the values that can be assumed by flexible torsion angles within the molecule. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：117 / 126

页数：10

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