(3a,4,5,6,7a)-4,5-二溴-2-[4-(三氟甲基)苯基]-2,3,3a,4,5,6,7,7a-八氢-3a,6-环氧-1-异吲哚-1-酮：晶体结构与 Hirshfeld 表面分析
(3a,4,5,6,7a)-4,5-Di-bromo-2-[4-(tri-fluoro-meth-yl)phen-yl]-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1-isoindol-1-one: crystal structure and Hirshfeld surface analysis.
作者信息
Mertsalov Dmitriy F, Alekseeva Kseniia A, Daria Magrycheva S, Cheshigin Maxim E, Çelikesir Sevim Türktekin, Akkurt Mehmet, Grigoriev Mikhail S, Mlowe Sixberth
机构信息
Department of Organic Chemistry, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St., 117198, Moscow, Russian Federation.
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Apr 9;77(Pt 5):466-472. doi: 10.1107/S2056989021003200. eCollection 2021 May 1.
The asymmetric unit of the title compound, CHBrFNO, consists of two crystallographically independent mol-ecules. In both mol-ecules, the pyrrolidine and tetra-hydro-furan rings adopt an envelope conformation. In the crystal, mol-ecule pairs generate centrosymmetric rings with (8) motifs linked by C-H⋯O hydrogen bonds. These pairs of mol-ecules form a tetra-meric supra-molecular motif, leading to mol-ecular layers parallel to the (100) plane by C-H⋯π and C-Br⋯π inter-actions. Inter-layer van der Waals and inter-halogen inter-actions stabilize mol-ecular packing. The F atoms of the CF groups of both mol-ecules are disordered over two sets of sites with refined site occupancies of 0.60 (3)/0.40 (3) and 0.640 (15)/0.360 (15). The most important contributions to the surface contacts of both mol-ecules are from H⋯H (23.8 and 22.4%), Br⋯H/H⋯Br (18.3 and 12.3%), O⋯H/H⋯O (14.3 and 9.7%) and F⋯H/H⋯F (10.4 and 19.1%) inter-actions, as concluded from a Hirshfeld surface analysis.
标题化合物CHBrFNO的不对称单元由两个晶体学独立的分子组成。在这两个分子中，吡咯烷环和四氢呋喃环均呈信封式构象。在晶体中，分子对通过C—H⋯O氢键形成具有（8） motif的中心对称环。这些分子对形成四聚体超分子基序，通过C—H⋯π和C—Br⋯π相互作用形成平行于（100）平面的分子层。层间范德华相互作用和卤间相互作用稳定了分子堆积。两个分子中CF基团的F原子在两组位置上无序，精细的位点占有率分别为0.60 (3)/0.40 (3)和0.640 (15)/0.360 (15)。通过 Hirshfeld表面分析得出，对两个分子表面接触最重要的贡献来自H⋯H（23.8%和22.4%）、Br⋯H/H⋯Br（18.3%和12.3%）、O⋯H/H⋯O（14.3%和9.7%）以及F⋯H/H⋯F（10.4%和19.1%）相互作用。
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