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Polymorphism in the Anti-inflammatory Drug Flunixin and Its Relationship with Clonixin
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-05-14 , DOI: 10.1021/acs.cgd.0c00284 María Cecilia Dávila-Miliani 1 , Analio Dugarte-Dugarte 1 , Robert A. Toro 2 , Jines E. Contreras 1 , Hernando A. Camargo 3 , José Antonio Henao 2 , José Miguel Delgado 1 , Graciela Díaz de Delgado 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-05-14 , DOI: 10.1021/acs.cgd.0c00284 María Cecilia Dávila-Miliani 1 , Analio Dugarte-Dugarte 1 , Robert A. Toro 2 , Jines E. Contreras 1 , Hernando A. Camargo 3 , José Antonio Henao 2 , José Miguel Delgado 1 , Graciela Díaz de Delgado 1
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Crystallization of the nonsteroidal anti-inflammatory drug (NSAID) flunixin in acetone and in acetone–hexane produced two conformational polymorphs, as predicted by hydrogen-bond propensity analyses, which are similar to three of the polymorphs of the related NSAID clonixin. The two polymorphs of flunixin display an intramolecular hydrogen bond between the amine N–H and the carbonyl oxygen of the carboxylic group. However, the intermolecular hydrogen-bond pattern of Form I (crystallized from acetone) is characterized by the acid–pyridine heterosynthon, while Form II (from acetone-hexane) displays the acid–acid homosynthon. Form I of flunixin is similar to form I of clonixin, while form II of flunixin is related to forms III and IV of clonixin. Hirshfeld surface maps were used to show the differences in the interactions present in the two flunixin polymorphs and the similarities with the polymorphs of the related compound clonixin. Energy framework calculations corroborate the similarity between Form I of flunixin and clonixin and indicate that Form II of flunixin is more closely related to Form IV of clonixin than to Form III.
中文翻译：
抗炎药氟尼辛的多态性及其与氯硝辛的关系
氢键倾向分析预测，非甾体抗炎药（NSAID）氟尼辛在丙酮和丙酮-己烷中的结晶会产生两个构象多晶型物，类似于相关NSAID clonisxin的三个多晶型物。氟尼辛的两个多晶型物在胺N–H和羧基的羰基氧之间显示分子内氢键。但是，晶型I（从丙酮中结晶）的分子间氢键模式的特征是酸-吡啶杂合子，而晶型II（从丙酮-己烷中）则显示出酸-酸同合子。氟尼辛的形式I与clonixin的形式I相似，而氟尼辛的形式II与clonixin的形式III和IV有关。Hirshfeld表面图用于显示两种氟尼辛多晶型物之间相互作用的差异以及与相关化合物clonixin的多晶型物的相似性。能量框架计算证实了氟尼辛的形式I和clonixin之间的相似性，并表明氟尼辛的形式II与clonixin的形式IV更为紧密，而不是与III的形式。
更新日期：2020-07-01
中文翻译：
抗炎药氟尼辛的多态性及其与氯硝辛的关系
氢键倾向分析预测，非甾体抗炎药（NSAID）氟尼辛在丙酮和丙酮-己烷中的结晶会产生两个构象多晶型物，类似于相关NSAID clonisxin的三个多晶型物。氟尼辛的两个多晶型物在胺N–H和羧基的羰基氧之间显示分子内氢键。但是，晶型I（从丙酮中结晶）的分子间氢键模式的特征是酸-吡啶杂合子，而晶型II（从丙酮-己烷中）则显示出酸-酸同合子。氟尼辛的形式I与clonixin的形式I相似，而氟尼辛的形式II与clonixin的形式III和IV有关。Hirshfeld表面图用于显示两种氟尼辛多晶型物之间相互作用的差异以及与相关化合物clonixin的多晶型物的相似性。能量框架计算证实了氟尼辛的形式I和clonixin之间的相似性，并表明氟尼辛的形式II与clonixin的形式IV更为紧密，而不是与III的形式。
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