Crystal Structure Prediction of Diastereomeric Salts: A Step toward Rationalization of Racemate Resolution

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• 作者：Frank J. J. Leusen
• 刊名：Crystal Growth & Design
• 出版年：2003
• 出版时间：March 2003
• 年：2003
• 卷：3
• 期：2
• 页码：189 - 192
• 全文大小：42K
• 年卷期：v.3,no.2(March 2003)
• ISSN：1528-7505

文摘

Crystal structure prediction simulations were carried out to explore the solid state packing alternativesof two diastereomeric salts consisting of a chlorine-substituted cyclic phosphoric acid and the two enantiomers ofephedrine. The experimentally observed crystal structures were correctly simulated with an error of a few kcal/mol.This represents a significant achievement in crystal structure prediction due to the complexity of the mathematicalsearch problem at hand (two distinct molecules in the asymmetric unit, one of which is flexible) and due to thecomplex energetics of these organic salts. In principle, these simulations show the way toward a truly predictivemodel for racemate resolution by preferential crystallization of diastereomeric salts.