Characterization of a New Solvatomorph of Drospirenone by Thermogravimetry–Mass Spectrometry Combined with Other Solid-State Analysis Methods,ACS Omega

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Characterization of a New Solvatomorph of Drospirenone by Thermogravimetry–Mass Spectrometry Combined with Other Solid-State Analysis Methods
ACS Omega ( IF 3.7 ) Pub Date : 2020-09-24 , DOI: 10.1021/acsomega.0c03531
Penghui Yuan ₁ , Dezhi Yang ₁ , Ruonan Wang ₁ , Ningbo Gong ₁ , Li Zhang ₁ , Yang Lu ₁ , Guanhua Du ₂

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Drospirenone (DE) is a fourth-generation progesterone that has been widely used in oral contraceptives for women because of its safety and few side effects in terms of pharmacological activity. A new solvatomorph (crystal form C) of DE with dimethyl sulfoxide was identified and characterized for the first time through a thermogravimetry–mass spectrometry (TG–MS) coupling system. The thermodynamic property of the new solvatomorph of DE was different from those of most pharmaceutical solvatomorphs, and it was revealed via the skimmer-type interfaced TG–MS system and differential scanning calorimetry. This new solvatomorph and a polymorph of DE obtained without solvent (crystal form A) were well characterized by X-ray crystallography and vibrational spectroscopic analysis. Computational studies based on their single-crystal structures, such as Hirshfeld surface analyses, were used to determine the intermolecular interactions in the crystal network. The single-crystal structure of crystal form C of DE was determined and reported for the first time.

中文翻译：

通过热重-质谱联用其他固态分析方法表征屈螺酮的新溶剂型

屈螺酮（DE）是第四代黄体酮，因其药理活性安全、副作用少而被广泛应用于女性口服避孕药中。首次通过热重-质谱 (TG-MS) 耦合系统鉴定并表征了 DE 与二甲基亚砜的新溶剂化物（C 晶型）。 DE 新型溶剂化物的热力学性质与大多数药用溶剂化物不同，并通过撇渣器型接口 TG-MS 系统和差示扫描量热法揭示了这一特性。通过 X 射线晶体学和振动光谱分析对这种新的溶剂化晶型和无溶剂获得的 DE 多晶型物（晶型 A）进行了很好的表征。基于单晶结构的计算研究（例如赫什菲尔德表面分析）用于确定晶体网络中的分子间相互作用。首次测定并报道了DE晶型C的单晶结构。

更新日期：2020-10-06

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