(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.

ABSTRACT: The asymmetric unit of the title compound, C₁₅H₁₂Br₂F₃NO₂, 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 CF₃ 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.

SUBMITTER: Mertsalov DF 

PROVIDER: S-EPMC8100269 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature