（2）-1-（4-溴苯基）-3-（2-甲基苯基）丙-2-烯-1-酮的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of (2)-1-(4-bromo-phen-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one.
作者信息
Akkurt Mehmet, Naghiyev Farid N, Khrustalev Victor N, Asadov Khammed A, Khalilov Ali N, Bhattarai Ajaya, Mamedov İbrahim G
机构信息
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye.
Department of Chemistry, Baku State University, Z. Khalilov str. 23, AZ1148, Baku, Azerbaijan.
出版信息
Acta Crystallogr E Crystallogr Commun. 2023 Aug 30;79(Pt 9):847-851. doi: 10.1107/S2056989023007387. eCollection 2023 Sep 1.
In the title com-pound, CHBrO, the planes of the aromatic rings are inclined at an angle of 23.49 (15)°, and the configuration about the C=C bond is . In the crystal, the mol-ecules are linked into chains by weak C-H⋯O inter-actions along the axis. Successive chains form a zigzag structure along the axis, and these chains are connected to each other by π-π stacking inter-actions along the axis. These layers, parallel to the (001) plane, are linked by van der Waals inter-actions, thus consolidating the crystal structure. Hirshfeld surface analysis showed that the most significant contacts in the structure are H⋯H (43.1%), C⋯H/H⋯C (17.4%), Br⋯H/H⋯Br (14.9%), C⋯C (11.9%) and O⋯H/H⋯O (9.8%).
在标题化合物CHBrO中，芳环平面的夹角为23.49 (15)°，C=C键的构型为 。在晶体中，分子通过沿 轴的弱C-H⋯O相互作用连接成链。连续的链沿 轴形成锯齿状结构，并且这些链通过沿 轴的π-π堆积相互作用相互连接。这些平行于(001)平面的层通过范德华相互作用相连，从而巩固了晶体结构。 Hirshfeld表面分析表明，结构中最主要的接触是H⋯H（43.1%）、C⋯H/H⋯C（17.4%）、Br⋯H/H⋯Br（14.9%）、C⋯C（11.9%）和O⋯H/H⋯O（9.8%）。
需注意，原文中部分角度和方向表述中的具体坐标轴等指代不明确（文中用 表示），翻译时保留了原文形式。
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