咖啡因和苯硼酸非同寻常的共晶多晶体案例：剑桥结构数据库工具的应用

IF 3.4 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2024-05-29 DOI:10.1021/acs.cgd.4c00378

Karolina Kopczyńska, Christopher J. Kingsbury, Elna Pidcock, Alexandru A. Moldovan and Izabela D. Madura*,

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引用次数: 0

摘要

咖啡因与药物和生物大分子有许多共同点，是探索现有晶体结构分析工具在共晶体结构比较和设计中的有效性的理想模型。本研究报告了咖啡因和苯硼酸的两种新共晶结构，并就氢键、芳香族相互作用以及预测和测量的晶体形态等方面，将这些排列相互比较，并与更广泛的晶体学文献进行比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

查看原文本刊更多论文

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

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.

This research uses caffeine cocrystals to showcase modern crystal structure analysis tools and highlight best practices in cocrystal polymorphism studies.

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.