A new polymorph of 5-fluorouracil found following computational crystal structure predictions

被引：160

作者：

Hulme, AT ^{[1
]}

Price, SL ^{[1
]}

Tocher, DA ^{[1
]}

机构：

[1] UCL, Dept Chem, Christopher Ingold Lab, London WC1H 0AJ, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 04期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/ja044336a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new polymorph of 5-fluorouracil has been obtained following a manual polymorph screen inspired by a computational crystal structure prediction search. It corresponds to the structure that was predicted to be the global minimum in lattice energy. The difficulty of crystallizing this simple structure with a rational hydrogen-bonding motif can be rationalized from the differential solvation of the functional groups. Copyright © 2005 American Chemical Society.

引用

页码：1116 / 1117

页数：2

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