A Case of Unusual Cocrystal Polymorphs of Caffeine and Phenylboronic Acid: Cambridge Structural Database Tools in Action

被引：3

作者：

Kopczynska, Karolina ^{[1
]}

Kingsbury, Christopher J. ^{[2
]}

Pidcock, Elna ^{[2
]}

Moldovan, Alexandru A. ^{[2
]}

Madura, Izabela D. ^{[1
]}

机构：

[1] Warsaw Univ Technol, Fac Chem, PL-00664 Warsaw, Poland

[2] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England

来源：

CRYSTAL GROWTH & DESIGN | 2024年 / 24卷 / 12期

关键词：

PHARMACEUTICAL COCRYSTALS; MOLECULAR-COMPLEXES; CRYSTAL-STRUCTURE; BORONIC ACIDS; THEOPHYLLINE; VARIETY; DIMER;

D O I：

10.1021/acs.cgd.4c00378

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Caffeine shares many qualities with drugs and biomolecules and is an ideal model to explore the effectiveness of available crystal structure analysis tools for cocrystal structure comparison and design. Two new cocrystal structures of caffeine and phenylboronic acid are reported; these arrangements are compared with each other and the broader crystallographic literature for hydrogen bonding, aromatic interactions, and predicted and measured crystal morphology.

引用

页码：5159 / 5170

页数：12

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