卡诺洛酮的溶剂化形式-不同程度的结构相似度。

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2025-10-01 DOI:10.1107/S205252062500798X

Bartłomiej Kobus, Zuzanna Spychała, Oliwia Kleybor, Agata Ostrowska, Barbara Wicher, Ewa Tykarska

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引用次数: 0

摘要

Carbenoxolone （CBXH2）是一种生物活性化合物，于20世纪50年代末首次合成。采用单晶、粉末x射线衍射和热分析对CBXH2与丙烷-1醇、叔丁醇、二甲基甲酰胺和二甲基亚砜的溶剂化物进行了表征。带状和层，在这些结构中反复出现的建筑主题，主要基于分散相互作用。利用几何参数和XPac计算，评估了这些新结构与剑桥结构数据库中的四种CBXH2结构之间的相似度（1D、2D或3D）。

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Solvated forms of carbenoxolone - different degrees of structural similarities.

Carbenoxolone (CBXH₂) is a biologically active compound first synthesized in the late 1950s. Four new solvates of CBXH₂ with propan-1-ol, tert-butanol, dimethylformamide and dimethyl sulfoxide were obtained and characterized using single-crystal and powder X-ray diffraction along with thermal analyses. Ribbons and layers, recurring building motifs in these structures, are primarily based on dispersion interactions. The degree of similarity (1D, 2D or 3D) between these new structures and four CBXH₂ structures from the Cambridge Structural Database was evaluated using geometrical parameters and XPac calculations.

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来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.