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-Hâ¯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-Hâ¯Ï and C-Brâ¯Ï 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 0.60â (3)/0.40â (3) and 0.640â (15)/0.360â (15). The most important contributions to the surface contacts of both mol-ecules are from Hâ¯H (23.8 and 22.4%), Brâ¯H/Hâ¯Br (18.3 and 12.3%), Oâ¯H/Hâ¯O (14.3 and 9.7%) and Fâ¯H/Hâ¯F (10.4 and 19.1%) inter-actions, as concluded from a Hirshfeld surface analysis.
(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, Ãelikesir Sevim Türktekin, Akkurt Mehmet, Grigoriev Mikhail S, Mlowe Sixberth
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2021 | 起止号: | 2021 Apr 9; 77(Pt 5):466-472 |
| doi: | 10.1107/S2056989021003200 | ||
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