Acta Crystallographica Section E: Crystallographic Communications (Sep 2022)

Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

  • Akmaljon Tojiboev,
  • Burkhon Elmuradov,
  • Nuritdin Kattaev,
  • Asqar Abdurazakov,
  • Azizbek Nasrullayev,
  • Bakhodir Tashkhodjaev

DOI
https://doi.org/10.1107/S2056989022007800
Journal volume & issue
Vol. 78, no. 9
pp. 885 – 889

Abstract

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The molecular structure of the title compound, C11H9BrN2O, is almost planar. The benzene and pyrimidine rings are essentially coplanar, with r.m.s. deviations of 0.0130 Å, and the largest displacement is for the flap atom of the dihydropyrrole moiety [0.154 (7) Å]. Hirshfeld surface analyses revealed that the crystal packing is dominated by H...H, Br...H/H...Br and O...H/H...O interactions, and Br...Br interactions in the crystal structure are also observed. Theoretical calculations using density functional theory (DFT) with the B3LYP functional basis set gave numerical parameters for the frontier molecular orbitals.

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