Synthesis, Antibacterial Evaluation, Crystal Structure and Molecular Interactions Analysis of New 6-Bromo-2-chloro-3-butylquinazolin-4(3H)-one

Abstract An efficient process was described to prepare a novel 6‑bromo‑2‑chloro‑3-butylquinazolin-4(3H)-one. The targeted compound was synthesized from available chemicals and assessed for anti-bacterial activity. This new compound structure crystallises in the triclinic system with P-1 space group. Its unit cell parameters are (a = 4.91550(10) A, b = 11.4764(2) A, c = 12.1670(3) A), volume (638.11(4) A3), α= 110.079(8)°, β= 93.8130(10)°, γ = 95.4580(10)° and Z = 2. The crystal packing was stabilized by C = O…H hydrogen bonds and CH3CH2CH2CH2CHH….C π-stacking interaction and hydrogen π-π stacking interactions. Hirshfeld surfaces and their associated two-dimensional fingerprint plots were used to analyze the intermolecular interactions in the crystal structure. In addition, electrostatic surface potential (ESP) was generated using the density functional theory.