(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, C15H12Br2F3NO2, 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 CF3 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. © 2021.

Авторы
Mertsalov D.F. 1 , Alekseeva K.A. 1 , Daria M.S. 1 , Cheshigin M.E. 1 , Celikesir S.T.2 , Akkurt M.2 , Grigoriev M.S.3 , Mlowe S.4
Издательство
International Union of Crystallography
Язык
Английский
Страницы
466-472
Статус
Опубликовано
Том
77
Год
2021
Организации
  • 1 Department of Organic Chemistry, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation
  • 2 Department of Physics, Faculty of Sciences, Erciyes University, Kayseri, 38039, Turkey
  • 3 Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninskiy prospect 31-4, Moscow, 119071, Russian Federation
  • 4 University of Dar Es Salaam, Dar Es Salaam University College of Education, Department of Chemistry, PO Box 2329, Dar es Salaam, Tanzania
Ключевые слова
crystal structure; ep­oxy­iso­indole group; halogen bond; Hirshfeld surface analysis; hydrogen bond; non-covalent inter­actions
Дата создания
20.07.2021
Дата изменения
20.07.2021
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/74319/
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