Literature DB >> 33953943

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

Dmitriy F Mertsalov1, Maryana A Nadirova1, Lala V Chervyakova1, Mikhail S Grigoriev2, Evgeniya R Shelukho1, Sevim Türktekin Çelikesir3, Mehmet Akkurt3, Sixberth Mlowe4.   

Abstract

In the title compound, C15H15Br2NO2, two bridged tetra-hydro-furan rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap. In the crystal, the mol-ecules are linked into dimers by pairs of C-H⋯O hydrogen bonds, thus generating R 2 2(18) rings. The crystal packing is dominated by H⋯H, Br⋯H, H⋯π and Br⋯π inter-actions. One of the Br atoms is disordered over two sites with occupation ratio of 0.833 (8):0.167 (8). © Mertsalov et al. 2021.

Entities:  

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

Year:  2021        PMID: 33953943      PMCID: PMC8061099          DOI: 10.1107/S205698902100116X

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  11 in total

1.  Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces.

Authors:  Joshua J McKinnon; Dylan Jayatilaka; Mark A Spackman
Journal:  Chem Commun (Camb)       Date:  2007-10-07       Impact factor: 6.222

2.  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

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.  Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination.

Authors:  Lennard Krause; Regine Herbst-Irmer; George M Sheldrick; Dietmar Stalke
Journal:  J Appl Crystallogr       Date:  2015-01-30       Impact factor: 3.304

5.  (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

6.  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

7.  Crystal structure refinement with SHELXL.

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

8.  (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

9.  (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

10.  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
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