启用具有挑战性的系统的共结晶：通过稳定的共结晶溶剂化物作为剧烈共结晶形式的途径,Crystal Growth & Design

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启用具有挑战性的系统的共结晶：通过稳定的共结晶溶剂化物作为剧烈共结晶形式的途径
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-02-19 , DOI: 10.1021/acs.cgd.9b01691
J. B. de Maere d’Aertrycke ₁ , R. Payen ₁ , L. Collard ₁ , K. Robeyns ₁ , D. Croker ₂ , T. Leyssens ₁

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咖啡因和马来酸可以形成各种共晶形式，这是避免咖啡因水合问题的潜在途径。对该特定系统进行了深入研究，因为它不仅显示出共晶多态性，而且还发现了化学计量上不同的共晶，其中已鉴定出1：1马来酸：咖啡因（MC）和1：2马来酸：咖啡因（MC ₂）形式。MC的共结晶工艺已经开发出来。但是，由于在大多数溶剂中MC ₂悬浮液的稳定区非常狭窄，导致产生纯MC _2的方法仍然是一个挑战。在本文中，我们提出了通过稳定的溶剂化物的另一种通往该晶型的结晶途径。确实，我们确定了MC ₂的新型共晶溶剂化物（MC ₂ ·MeCN）于9°C在乙腈中。该共晶溶剂化物的特征在于三元相图中的大的稳定区，因此，可以容易地设计导致这种形式的结晶过程。过滤并暴露于环境大气后，MC ₂ ·MeCN迅速脱溶剂，形成纯MC ₂共结晶相。因此，在这一贡献中，我们表明，可以通过开箱即用的思考并使用意想不到的替代相的性质来访问看似费力地从溶液中结晶出来的共晶相。

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Enabling Cocrystallization of Challenging Systems: Passing through a Stable Cocrystal Solvate as a Pathway to Strenuous Cocrystal Forms

Caffeine and maleic acid can form various cocrystal forms, which is a potential route to avoiding hydration issues of caffeine. This particular system was intensively studied as it not only shows cocrystal polymorphism but also stoichiometrically diverse cocrystals with a 1:1 maleic acid: caffeine (MC) and a 1:2 maleic acid:caffeine (MC₂) form already identified. A cocrystallization process for MC was already developed. However, a process leading to pure MC₂ remained a challenge, as the stability zone of the MC₂ suspension is very narrow in most solvents. In this paper, we propose an alternative crystallization pathway toward this crystal form, passing through a stable solvate. Indeed, we identified a novel cocrystal solvate of MC₂ (MC₂·MeCN) in acetonitrile at 9 °C. This cocrystal solvate is characterized by a large stability zone in the ternary phase diagram, and consequently, a crystallization process leading to this form can easily be devised. Upon filtration, and exposure to ambient atmosphere, MC₂·MeCN is quickly desolvated leading to the pure MC₂ cocrystal phase. In this contribution, we therefore show that cocrystal phases, which are seemingly strenuous to crystallize from solution, can be accessed by thinking out-of-the-box and using the properties of unexpected alternative phases.

更新日期：2020-02-20

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