Jirát Jan, Babor Martin, Ridvan Luděk, Skořepová Eliška, Dušek Michal, Šoóš Miroslav
Department of Chemical Engineering, University of Chemistry and Technology, Technická 3, Prague 6 16628, Czech Republic.
Zentiva, k.s, U kabelovny 130, Prague 10 10237, Czech Republic.
IUCrJ. 2022 Jun 15;9(Pt 4):508-515. doi: 10.1107/S2052252522005577. eCollection 2022 Jul 1.
The structure-property relations are examined for apremilast cocrystals and solvates in this work. A unique and large dataset of multicomponent crystal forms is presented including 7 cocrystals and 12 solvates. In total, 15 of the presented multicomponent forms and their crystal structures are published here for the first time. This dataset is unique owing to the extreme crystal packing similarity of all 19 crystal forms. This fact makes the evaluation of structure-property relations significantly easier and more precise since the differences in the crystal lattice arrangement are close to negligible. Properties of the guest molecules used here can be directly correlated with the macroscopic properties of the corresponding multicomponent forms. Interestingly, a considerable correlation was found between the intrinsic dissolution rate of the multicomponent forms and their solubility, as well as the solubility of their guest molecules in the dissolution medium. The latter is of particular interest as it can aid in the design of multicomponent forms with tuned properties.
在本工作中，对阿普斯特共晶体和溶剂化物的结构-性质关系进行了研究。展示了一个独特且庞大的多组分晶体形式数据集，包括7种共晶体和12种溶剂化物。总共15种所展示的多组分形式及其晶体结构在此首次发表。由于所有19种晶体形式的晶体堆积极为相似，该数据集独具特色。这一事实使得结构-性质关系的评估显著更容易且更精确，因为晶格排列的差异几乎可以忽略不计。此处使用的客体分子的性质可直接与相应多组分形式的宏观性质相关联。有趣的是，发现多组分形式的固有溶解速率与其溶解度以及客体分子在溶解介质中的溶解度之间存在显著相关性。后者尤其令人感兴趣，因为它有助于设计具有调控性质的多组分形式。
