Simultaneous Effects of Multiple Factors on Solution-Mediated Phase Transformation: A Case of Spironolactone Forms,Organic Process Research & Development

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Simultaneous Effects of Multiple Factors on Solution-Mediated Phase Transformation: A Case of Spironolactone Forms
Organic Process Research & Development ( IF 3.1 ) Pub Date : 2018-06-07 00:00:00 , DOI: 10.1021/acs.oprd.8b00124
Lihong Jia ₁ , Ling Zhou ₁ , Wei Du ₂ , Lina Zhou _{1,

3} , Meijing Zhang _{1,

3} , Baohong Hou _{1,

3} , Ying Bao _{1,

3} , Zhao Wang _{1,

3} , Qiuxiang Yin _{1,

3}

Affiliation

In this work, the single-crystal structure of the ethanol solvate of spironolactone was determined for the first time. The thermodynamic stabilities of the ethanol solvate, form II, and the hydrate of spironolactone were determined from the water–ethanol–spironolactone ternary phase diagram. Meanwhile, the solution-mediated phase transformation of spironolactone forms was investigated using in situ Raman and ATR-FTIR spectroscopy. The transformation processes were controlled by nucleation and growth of the stable form and/or dissolution of the metastable form in different situations. Then the simultaneous effects of temperature and solvent composition on phase transformation were investigated in detail. The desired spironolactone form could be obtained by adjusting the temperature and the water content in the solvent mixture. Furthermore, the phase transformation was examined in relation to the intermolecular interactions. It appeared that the conformational flexibility of spironolactone and the hydrogen-bond donor propensity of the solvent played critical roles in the formation of the final forms.

中文翻译：

多种因素对溶液介导的相变的同时影响：螺内酯形式的一个案例

在这项工作中，首次确定了螺内酯乙醇溶剂化物的单晶结构。乙醇溶剂化物（II型）和螺内酯水合物的热力学稳定性由水-乙醇-螺内酯三元相图确定。同时，使用原位拉曼光谱和ATR-FTIR光谱研究了螺内酯形式的溶液介导的相变。在不同情况下，通过稳定形式的成核和生长和/或亚稳态形式的溶解来控制转化过程。然后详细研究了温度和溶剂组成对相变的同时影响。可以通过调节温度和溶剂混合物中的水含量获得所需的螺内酯形式。此外，研究了相变与分子间相互作用的关系。看起来螺内酯的构象柔韧性和溶剂的氢键供体倾向在最终形式的形成中起关键作用。

更新日期：2018-06-07

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