sparsentan的无序结构：竞争链构象的能量计算。

IF 0.9 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section C Structural Chemistry Pub Date : 2025-09-01 Epub Date: 2025-08-26 DOI:10.1107/S2053229625007181

Thomas Gelbrich, Kristaps Saršüns, Doris E Braun

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引用次数: 0

摘要

采用单晶和粉末x射线衍射、差示扫描量热法（DSC）、热重分析（TGA）和红外光谱对sparsentan (SST)(学名：2-{4-[（2-丁基-4-氧-1,3-重氮斯皮罗[4.4]非1-en-3-基）甲基]-2-（乙氧基甲基）苯基}- n-（4,5-二甲基-1,2-恶唑-3-基）苯磺酰胺进行了表征。SST分子在三个不同的部分表现出位置紊乱。替代无序模型的可行性测试涉及计算能量贡献，以分析其晶体环境中每种可能的分子构象，并确定晶格中能量最有利的构象。

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The disordered structure of sparsentan: energy calculations for competing chain conformations.

The crystalline form of sparsentan (SST) (systematic name: 2-{4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl}-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide), C₃₂H₄₀N₄O₅S, was produced and characterized using single-crystal and powder X-ray diffraction, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and IR spectroscopy. The SST molecule displays positional disorder in three different sections. Viability tests of alternative disorder models involved the calculation of energetic contributions to analyse each possible molecular conformation within its crystal environment and identify the energetically most favourable conformations in the lattice.

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来源期刊

Acta Crystallographica Section C Structural Chemistry CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

1.60

自引率

12.50%

发文量

148

期刊介绍： Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.