Work

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

Year: 2022

Type: article

Abstract: 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.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989022007800

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

Institutions: National University of Uzbekistan, Academy of Sciences Republic of Uzbekistan, Yunusov Institute of the Chemistry of Plant Substances, Samarkand State University named after Sharof Rashidov

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

Funder: Ministry of Innovative Development of the Republic of Uzbekistan