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首页> 外文期刊>Crystal growth & design >Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids:Cocrystal Screening via Solution-Mediated Phase Transformation
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Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids:Cocrystal Screening via Solution-Mediated Phase Transformation

机译：茶碱和羟基苯甲酸组成的晶体形式的合成子层次：溶液介导的相变共晶体筛选

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摘要

Theophylline, a pharmaceutical model compound, was screened for cocrystal formation using nine (di)-hydroxybenzoic acids as cocrystal formers, namely, 2-, 3-, 4-hydroxybenzoic- and 2,3-, 2,4-, 2,5-, 2,6-, 3,4-, and 3,5-dihydroxybenzoic acids. The experiments were conducted using an efficient, reliable, and fast screening method based on thermodynamically driven solution-mediated phase transformation and revealed the formation of eight cocrystals and one salt. The theophylline-based solids were identified using powder and structurally characterized via single-crystal X-ray diffraction. The obtained solids are sustained by theopylline-carboxylic acid heterosynthons, in addition to both theophylline and carboxylic acid homosynthons. The results are a part of a systematic study of xanthine-alkaloid cocrystals that aims to establish synthon hierarchies in cocrystals comprised of molecules with multiple hydrogen-bonding functional groups. Structural features and synthon hierachies are discussed and compared to those in a series of published caffeine cocrystals.
机译：使用九种（二）-羟基苯甲酸作为共晶形成剂，即2-，3-，4-羟基苯甲酸和2,3-，2,4-，2,5，筛选茶碱类药物模型化合物的共晶形成-，2,6-，3,4-和3,5-二羟基苯甲酸。实验是基于热力学驱动的溶液介导的相变，使用高效，可靠和快速的筛选方法进行的，揭示了八种共晶体和一种盐的形成。使用粉末鉴定基于茶碱的固体，并通过单晶X射线衍射对其结构进行表征。除了茶碱和羧酸均合成子以外，所获得的固体还通过茶碱-羧酸杂合成子维持。该结果是黄嘌呤生物碱共晶体系统研究的一部分，该研究旨在在由具有多个氢键官能团的分子组成的共晶体中建立合成子层次。讨论了结构特征和合成子层次，并将其与一系列已发布的咖啡因共晶体中的特征进行了比较。

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