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Crystal structures of 2-[3,5-bis-(bromo-meth-yl)-2,4,6-tri-ethyl-benz-yl]isoindoline-1,3-dione and 2-{5-(bromo-meth-yl)-3-[(1,3-dioxoisoindolin-2-yl)meth-yl]-2,4,6-tri-ethyl-benz-yl}isoindoline-1,3-dione.

Manuel StapfBetty LeibigerAnke SchwarzerMonika Mazik
Published in: Acta crystallographica. Section E, Crystallographic communications (2021)
The title compounds, C23H25Br2NO2 (1) and C31H29BrN2O4 (2), crystallize in the space group P21/n with two (1-A and 1-B) and one mol-ecules, respectively, in the asymmetric unit of the cell. The mol-ecular conformation of these compounds is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯N or C-H⋯π inter-actions. The crystal structure of 1 features a relatively strong Br⋯O=C halogen bond, which is not observed in the case of 2. Both crystal structures are characterized by the presence of C-H⋯Br hydrogen bonds and numerous inter-molecular C-H⋯O hydrogen-bonding inter-actions.
Keyphrases
  • ionic liquid
  • single cell
  • molecular dynamics simulations