2-苄基-4,5-二溴-2,3,3a,4,5,6,7,7a-八氢-3a,6-环氧-1-异吲哚-1-酮的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-di-bromo-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1-isoindol-1-one.
作者信息
Mertsalov Dmitriy F, Zaytsev Vladimir P, Pokazeev Kuzma M, Grigoriev Mikhail S, Bachinsky Alexander V, Çelikesir Sevim Türktekin, Akkurt Mehmet, 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.
Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninsky pr. 31, bld. 4, Moscow, 119071, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Feb 12;77(Pt 3):255-259. doi: 10.1107/S2056989021001481. eCollection 2021 Mar 1.
The title compound, CHBrNO, crystallizes with two mol-ecules in the asymmetric unit of the unit cell. In both mol-ecules, the tetra-hydro-furan rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals inter-actions. The most important contributions to the surface contacts are from H⋯H (44.6%), Br⋯H/H⋯Br (24.1%), O⋯H/H⋯O (13.5%) and C⋯H/H⋯C (11.2%) inter-actions, as concluded from a Hirshfeld surface analysis.
标题化合物CHBrNO在晶胞的不对称单元中以两个分子结晶。在这两个分子中，四氢呋喃环均采用以O原子为瓣的信封式构象，吡咯烷环也采用信封式构象。在晶体中，分子通过弱C-H⋯O氢键相连，形成平行于(002)平面的片层。这些片层仅通过弱范德华相互作用相连。根据 Hirshfeld 表面分析得出，对表面接触最重要的贡献来自H⋯H（44.6%）、Br⋯H/H⋯Br（24.1%）、O⋯H/H⋯O（13.5%）和C⋯H/H⋯C（11.2%）相互作用。
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