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Polymorphism and cocrystal salt formation of 2-((2,6-dichlorophenyl)amino)benzoic acid, harvest of a second form of 2-((2,6-dimethylphenyl)amino)benzoic acid, and isomorphism between the two systems
CrystEngComm ( IF 2.6 ) Pub Date : 2021-12-11 , DOI: 10.1039/d1ce01407b Yunping Zhoujin 1 , Yuping Li 1 , Mingtao Zhang 2 , Sean Parkin 3 , Ju Guo 1 , Tonglei Li 4 , Faquan Yu 1 , Sihui Long 1
CrystEngComm ( IF 2.6 ) Pub Date : 2021-12-11 , DOI: 10.1039/d1ce01407b Yunping Zhoujin 1 , Yuping Li 1 , Mingtao Zhang 2 , Sean Parkin 3 , Ju Guo 1 , Tonglei Li 4 , Faquan Yu 1 , Sihui Long 1
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2-((2,6-Dichlorophenyl)amino)benzoic acid (2-DCABA), a potential non-steroidal anti-inflammatory drug and an analog of 2-((2,6-dimethylphenyl)amino)benzoic acid (HDMPA) was synthesized and its polymorphism was studied to investigate the effect of double Cl–CH3 exchange. Three forms-two polymorphs (I and II) and one cocrystal salt (S)-were obtained through polymorph screening in a variety of solvents, and the elusive single crystals of form II of HDMPA were harvested through melt crystallization. The crystal forms were characterized by single-crystal X-ray diffraction, powder X-ray diffraction (PXRD), DSC, and FT-IR. Isomorphism and isostructurality were observed between the form I of each system. The polymorphism of 2-DCABA seems to stem from the conformational flexibility of the molecule, similar to that of HDMPA. Hirshfeld analysis revealed different intermolecular interactions contributing to the stability of the crystal form I of 2-DCABA and HDMPA-I, despite their structural similarity.
中文翻译：
2-((2,6-二氯苯基)氨基)苯甲酸的多态性和共晶盐形成，2-((2,6-二甲基苯基)氨基)苯甲酸的第二种形式的收获，以及两个系统之间的同构性
2-((2,6-二氯苯基)氨基)苯甲酸 (2-DCABA)，一种潜在的非甾体抗炎药和 2-((2,6-二甲基苯基)氨基)苯甲酸 (HDMPA) 的类似物合成并研究其多态性以研究双Cl-CH 3交换的影响。在多种溶剂中通过多晶型筛选获得了三种晶型——两种多晶型物（I和II）和一种共晶盐（S），并通过熔融结晶获得了难以捉摸的HDMPA晶型II单晶。通过单晶 X 射线衍射、粉末 X 射线衍射 (PXRD)、DSC 和 FT-IR 表征晶型。在I型之间观察到同构性和同构性每个系统的。2-DCABA 的多态性似乎源于分子的构象灵活性，类似于 HDMPA。Hirshfeld分析揭示有助于晶体形式的稳定性不同的分子间相互作用我2- DCABA和HDMPA-的我，尽管它们的结构相似性。
更新日期：2021-12-24
中文翻译：
2-((2,6-二氯苯基)氨基)苯甲酸的多态性和共晶盐形成，2-((2,6-二甲基苯基)氨基)苯甲酸的第二种形式的收获，以及两个系统之间的同构性
2-((2,6-二氯苯基)氨基)苯甲酸 (2-DCABA)，一种潜在的非甾体抗炎药和 2-((2,6-二甲基苯基)氨基)苯甲酸 (HDMPA) 的类似物合成并研究其多态性以研究双Cl-CH 3交换的影响。在多种溶剂中通过多晶型筛选获得了三种晶型——两种多晶型物（I和II）和一种共晶盐（S），并通过熔融结晶获得了难以捉摸的HDMPA晶型II单晶。通过单晶 X 射线衍射、粉末 X 射线衍射 (PXRD)、DSC 和 FT-IR 表征晶型。在I型之间观察到同构性和同构性每个系统的。2-DCABA 的多态性似乎源于分子的构象灵活性，类似于 HDMPA。Hirshfeld分析揭示有助于晶体形式的稳定性不同的分子间相互作用我2- DCABA和HDMPA-的我，尽管它们的结构相似性。
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