Literature DB >> 33953947

Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-di-bromo-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1H-isoindol-1-one.

Dmitriy F Mertsalov1, Vladimir P Zaytsev1, Kuzma M Pokazeev1, Mikhail S Grigoriev2, Alexander V Bachinsky1, Sevim Türktekin Çelikesir3, Mehmet Akkurt3, Sixberth Mlowe4.   

Abstract

The title compound, C15H15Br2NO2, crystallizes with two mol-ecules in the asymmetric unit of the unit cell. In both mol-ecules, the tetra-hydro-furan rings adopt an envelope conformation with the O atom as the flap and the pyrrolidine rings adopt an envelope conformation. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming sheets lying parallel to the (002) plane. These sheets are connected only by weak van der Waals inter-actions. The most important contributions to the surface contacts are from H⋯H (44.6%), Br⋯H/H⋯Br (24.1%), O⋯H/H⋯O (13.5%) and C⋯H/H⋯C (11.2%) inter-actions, as concluded from a Hirshfeld surface analysis. © Mertsalov et al. 2021.

Entities:  

Keywords:  Hirshfeld surface analysis; crystal structure; ep­oxy­iso­indole moiety; pyrrolidine ring; tetra­hydro­furan ring

Year:  2021        PMID: 33953947      PMCID: PMC8061114          DOI: 10.1107/S2056989021001481

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  9 in total

1.  Hydrogen bond assisted activation of a dinitrile towards nucleophilic attack.

Authors:  Maximilian N Kopylovich; Kamran T Mahmudov; Archana Mizar; Armando J L Pombeiro
Journal:  Chem Commun (Camb)       Date:  2011-05-23       Impact factor: 6.222

2.  (3aR,6S,7aR)-7a-Bromo-2-[(4-methyl-phen-yl)sulfon-yl]-1,2,3,6,7,7a-hexa-hydro-3a,6-ep-oxy-isoindole.

Authors:  Başak Koşar; Aydın Demircan; Hakan Arslan; Orhan Büyükgüngör
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-03-31

3.  (3aR,6S,7aR)-7a-Bromo-2-methyl-sulfonyl-1,2,3,6,7,7a-hexa-hydro-3a,6-ep-oxy-isoindole.

Authors:  Ersin Temel; Aydın Demircan; Hakan Arslan; Orhan Büyükgüngör
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-05-07

4.  (3aR,6S,7aR)-7a-Chloro-6-methyl-2-(4-nitro-phenyl-sulfon-yl)-1,2,3,6,7,7a-hexa-hydro-3a,6-ep-oxy-iso-indole.

Authors:  Aydın Demircan; Ersin Temel; Muhammet Kasım Kandemir; Medine Colak; Orhan Büyükgüngör
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2013-10-09

5.  SHELXT - integrated space-group and crystal-structure determination.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A Found Adv       Date:  2015-01-01       Impact factor: 2.290

6.  Crystal structure refinement with SHELXL.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr C Struct Chem       Date:  2015-01-01       Impact factor: 1.172

7.  (3aR,6S,7aR)-7a-Chloro-2-[(4-nitro-phen-yl)sulfon-yl]-1,2,3,6,7,7a-hexa-hydro-3a,6-ep-oxy-iso-indole.

Authors:  Ersin Temel; Aydın Demircan; Muhammet Kasım Kandemir; Medine Colak; Orhan Büyükgüngör
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2013-09-18

8.  (3aR*,6S*,7aR*)-7a-Chloro-6-methyl-2-(4-methyl-phenyl-sulfon-yl)-2,3,3a,6,7,7a-hexa-hydro-3a,6-ep-oxy-1H-isoindole.

Authors:  Ersin Temel; Aydın Demircan; Gözde Beyazova; Orhan Büyükgüngör
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-03-17

9.  The Cambridge Structural Database.

Authors:  Colin R Groom; Ian J Bruno; Matthew P Lightfoot; Suzanna C Ward
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2016-04-01
  9 in total

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