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

The mol-ecular structure of the title compound, C 11 H 9 BrN 2 O, 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 di-hydro-pyrrole 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 inter-actions, and Br⋯Br inter-actions 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.