(3aS,4R,5R,6S,7aR)-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-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis.

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作者:Mertsalov Dmitriy F, Alekseeva Kseniia A, Daria Magrycheva S, Cheshigin Maxim E, Çelikesir Sevim Türktekin, Akkurt Mehmet, Grigoriev Mikhail S, Mlowe Sixberth
The asymmetric unit of the title compound, C(15)H(12)Br(2)F(3)NO(2), 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 R (2) (2)(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(3) 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.

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