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

Abstract

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.