Predicting stoichiometry and structure of solvates

被引：77

作者：

Cruz-Cabeza, Aurora J. ^{[2
]}

Karki, Shyam ^{[1
]}

Fabian, Laszlo ^{[2
]}

Friscic, Tomislav ^{[1
]}

Day, Graeme M. ^{[1
]}

Jones, William ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] Cambridge Crystallog Data Ctr, Pfizer Inst Pharmaceut Mat Sci, Cambridge CB2 1EZ, England

来源：

CHEMICAL COMMUNICATIONS | 2010年 / 46卷 / 13期

关键词：

CRYSTAL-STRUCTURE PREDICTION; PHARMACEUTICAL COCRYSTALS; FLEXIBLE MOLECULES; DIFFRACTION; CAFFEINE; SOLIDS; ACIDS; SALT;

D O I：

10.1039/b922955h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.

引用

页码：2224 / 2226

页数：3

共 22 条

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