Abstract

The X-ray diffraction analysis of two polymorphs of sodium (cis)-N-((4-(2-(4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl)acetamido)-3-chlorophenyl)sulfonyl)propioimide shows that the organic anion in them is in elongated and globular conformations. Both conformations are characterized by the absence of strong intramolecular interactions. According to the quantum chemical study, both the isolated anion in the globular conformation and the polymorph containing it are more thermodynamically stable, and the difference in free energies of the polymorphs increases with temperature, which is explained by the role of the entropy factor. The elongated conformation is stabilized in the crystal by interanionic Hal…π interactions and stacking interactions involving the phenyl groups.

中文翻译：

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艾尔磺韦林钠盐的构象多态性

摘要

(顺式)-N-((4-(2-(4-溴-3-(3-氯-5-氰基苯氧基)-2-氟苯基)乙酰氨基)-3-钠两种多晶型物的X射线衍射分析氯苯基)磺酰基)丙酰亚胺显示其中的有机阴离子呈拉长的球状构象。两种构象的特点是不存在强的分子内相互作用。根据量子化学研究，球状构象中的孤立阴离子和含有它的多晶型物在热力学上都更加稳定，并且多晶型物的自由能差异随着温度的增加而增大，这是通过熵因子的作用来解释的。通过阴离子间的 Hal…π 相互作用和涉及苯基的堆积相互作用，细长的构象在晶体中得以稳定。