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Conformational dimorphism of 2,2'-methyl-enebis(isoindoline-1,3-dione).

Tze Shyang ChiaHuey Chong KwongAi Jia SimWeng Zhun NgQin Ai WongC S Chidan KumarChing Kheng QuahMd Azharul Arafath
Published in: Acta crystallographica. Section E, Crystallographic communications (2019)
In this study, a new monoclinic polymorph (space group C2/c) of 2,2'-methyl-enebis(isoindoline-1,3-dione), C17H10N2O4, is reported and compared to the previously reported triclinic polymorph (space group P ). Similarly, both polymorphs consist of a unique mol-ecule in the asymmetric unit (Z' = 1). The mol-ecular conformations of the two polymorphs are very similar, as shown by the r.m.s. deviation of 0.368 Å (excluding all H atoms). The inter-molecular inter-actions of both polymorphs are described along with the Hirshfeld surface analysis, and the lattice energies are calculated.
Keyphrases
  • crystal structure
  • molecular dynamics
  • density functional theory
  • molecular dynamics simulations