（）-3-（3-碘苯基）-1-（4-碘苯基）-2-丙烯-1-酮的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of ()-3-(3-iodo-phen-yl)-1-(4-iodo-phen-yl)prop-2-en-1-one.
作者信息
Spruce Kieran J, Hall Charlie L, Potticary Jason, Pridmore Natalie E, Cremeens Matthew E, D'ambruoso Gemma D, Matsumoto Masaomi, Warren Gabrielle I, Warren Stephen D, Hall Simon R
机构信息
School of Chemistry, University of Bristol, Cantock's Close, Bristol, England, BS8 1TS, England.
Department of Chemistry & Biochemistry, Gonzaga University, 502 E Boone Ave, Spokane, WA 99258, USA.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Jan 1;76(Pt 1):72-76. doi: 10.1107/S2056989019016402.
The title compound, CHIO, is a halogenated chalcone formed from two iodine substituted rings, one -substituted and the other -substituted, linked through a prop-2-en-1-one spacer. In the mol-ecule, the mean planes of the 3-iodo-phenyl and the 4-iodo-phenyl groups are twisted by 46.51 (15)°. The calculated electrostatic potential surfaces show the presence of σ-holes on both substituted iodines. In the crystal, the mol-ecules are linked through type II halogen bonds, forming a sheet structure parallel to the plane. Between the sheets, weak inter-molecular C-H⋯π inter-actions are observed. Hirshfeld surface analysis showed that the most significant contacts in the structure are C⋯H/H⋯C (31.9%), followed by H⋯H (21.4%), I⋯H/H⋯I (18.4%). I⋯I (14.5%) and O⋯H/H⋯O (8.1%).
标题化合物CHIO是一种卤代查尔酮，由两个碘取代的环组成，一个是α-取代的，另一个是β-取代的，通过一个2-丙烯-1-酮间隔基相连。在分子中，3-碘苯基和4-碘苯基的平均平面扭转了46.51 (15)°。计算得到的静电势表面显示两个取代碘上均存在σ-空穴。在晶体中，分子通过II型卤键相连，形成平行于 平面的层状结构。在层之间，观察到弱的分子间C-H⋯π相互作用。 Hirshfeld表面分析表明，结构中最主要的接触是C⋯H/H⋯C (31.9%)，其次是H⋯H (21.4%)、I⋯H/H⋯I (18.4%)、I⋯I (14.5%)和O⋯H/H⋯O (8.1%)。
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