A Whole Output Strategy for Polymorph Screening: Combining Crystal Structure Prediction, Graph Set Analysis, and Targeted Crystallization Experiments in the Case of Diflunisal

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• 作者：Wendy I. Cross ; Nicholas Blagden ; Roger J. Davey ; Robin G. Pritchard ; Marcus A. Neumann ; Ronald J. Roberts ; and Raymond C. Rowe
• 刊名：Crystal Growth & Design
• 出版年：2003
• 出版时间：March 2003
• 年：2003
• 卷：3
• 期：2
• 页码：151 - 158
• 全文大小：451K
• 年卷期：v.3,no.2(March 2003)
• ISSN：1528-7505

文摘

This paper describes the combined application of crystal structure prediction and targeted experimentalcrystallization to diflunisal, a fluorinated, aromatic carboxylic acid. Graph set analysis has been used to analyzeand classify the structural predictions, and crystallization solvents have been selected to promote the formation ofcrystals containing the most commonly predicted hydrogen-bonding motifs. Accordingly, four new crystal structuresof this material were solved, two solvates and two new polymorphs. This example further highlights both the insightoffered by crystal structure prediction software and the limitations of current solution crystallization strategies.