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(3aS,4R,5R,6S,7aR)-4,5-Di­bromo-2-[4-(tri­fluoro­meth­yl)phen­yl]-2,3,3a,4,5,6,7,7a-octa­hydro-3a,6-ep­oxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

The asymmetric unit of the title compound, C(15)H(12)Br(2)F(3)NO(2), consists of two crystallographically independent mol­ecules. In both mol­ecules, the pyrrolidine and tetra­hydro­furan rings adopt an envelope conformation. In the crystal, mol­ecule pairs generate centrosymmetric rings with R (2)...

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Detalles Bibliográficos
Autores principales: Mertsalov, Dmitriy F., Alekseeva, Kseniia A., Daria, Magrycheva S., Cheshigin, Maxim E., Çelikesir, Sevim Türktekin, Akkurt, Mehmet, Grigoriev, Mikhail S., Mlowe, Sixberth
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8100269/
https://www.ncbi.nlm.nih.gov/pubmed/34026248
http://dx.doi.org/10.1107/S2056989021003200
Descripción
Sumario:The asymmetric unit of the title compound, C(15)H(12)Br(2)F(3)NO(2), consists of two crystallographically independent mol­ecules. In both mol­ecules, the pyrrolidine and tetra­hydro­furan rings adopt an envelope conformation. In the crystal, mol­ecule pairs generate centrosymmetric rings with R (2) (2)(8) motifs linked by C—H⋯O hydrogen bonds. These pairs of mol­ecules form a tetra­meric supra­molecular motif, leading to mol­ecular layers parallel to the (100) plane by C—H⋯π and C—Br⋯π inter­actions. Inter­layer van der Waals and inter­halogen inter­actions stabilize mol­ecular packing. The F atoms of the CF(3) groups of both mol­ecules 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 mol­ecules 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%) inter­actions, as concluded from a Hirshfeld surface analysis.