Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates

被引：97

作者：

Braun, Doris E. ^{[1
,2
]}

Bhardwaj, Rajni M. ^{[3
]}

Florence, Alastair J. ^{[3
]}

Tocher, Derek A. ^{[1
]}

Price, Sarah L. ^{[1
]}

机构：

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

[2] Univ Innsbruck, Inst Pharm, A-6020 Innsbruck, Austria

[3] Univ Strathclyde, Strathclyde Inst Pharm & Biomed Sci, Glasgow G4 0NR, Lanark, Scotland

来源：

CRYSTAL GROWTH & DESIGN | 2013年 / 13卷 / 01期

基金：

奥地利科学基金会; 英国工程与自然科学研究理事会;

关键词：

CRYSTAL-STRUCTURE PREDICTION; 3,4,5-TRIHYDROXYBENZOIC ACID; ORGANIC-COMPOUNDS;

D O I：

10.1021/cg301506x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report the structure of the fifth monohydrate of gallic acid and two additional anhydrate polymorphs and evidence of at least 22 other solvates formed, many containing water and another solvent. This unprecedented number of monohydrate polymorphs and diversity of solid forms is consistent with the anhydrate and monohydrate crystal energy landscapes, showing both a wide range of packing motifs and also some structures differing only in proton positions. By aiding the solution of structures from powder X-ray diffraction data and guiding the screening, the computational studies help explain the complex polymorphism of gallic acid. This is industrially relevant, as the three anhydrates are stable at ambient conditions but hydration/dehydration behavior is very dependent on relative humidity and phase purity.

引用

页码：19 / 23

页数：5

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