Polymorphism in p-aminobenzoic acid

被引:35
|
作者
Cruz-Cabeza, Aurora J. [1 ,2 ]
Davey, Roger J. [1 ]
Oswald, Iain D. H. [3 ]
Ward, Martin R. [3 ]
Sugden, Isaac J. [4 ]
机构
[1] Univ Manchester, Sch Chem Engn & Analyt Sci, Manchester M13 9PL, Lancs, England
[2] Astra Zeneca, Silk Rd Business Pk,Charter Way, Macclesfield SK10 2NA, Cheshire, England
[3] Univ Strathclyde, SIPBS, 161 Cathedral St, Glasgow G4 0RE, Lanark, Scotland
[4] Imperial Coll London, Mol Syst Engn Grp, Ctr Proc Syst Engn, Dept Chem Engn, London SW7 2AZ, England
来源
CRYSTENGCOMM | 2019年 / 21卷 / 13期
基金
英国工程与自然科学研究理事会;
关键词
CRYSTAL-STRUCTURE PREDICTION; INTERMOLECULAR FORCE-FIELD; DISTRIBUTED MULTIPOLE ANALYSIS; TOTAL-ENERGY CALCULATIONS; SOLID-STATE; NUCLEATION; TRANSITION; ALPHA; BETA; REDETERMINATION;
D O I
10.1039/c8ce01890a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We review the polymorphism of p-aminobenzoic acid (pABA), a model drug compound whose crystallisation and polymorphic behaviour has been extensively studied in recent years. Beyond the well-known and characterised alpha and beta forms, pABA also crystallises as a gamma polymorph, which is structurally similar to the a form. In addition we also compare the newly reported delta form, obtained by high pressure crystallisation and through compression of the alpha-form. A structural analysis and comparison of all of the forms is presented, the conditions by which each of them is obtained summarised. Crystal structure prediction calculations have also been carried out in order to probe the solid form energy landscape of this compound. The overall picture of the polymorphism of pABA, reveals, surprisingly, the rarity of the beta form.
引用
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页码:2034 / 2042
页数:9
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