Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one
Akmaljon TojiboevDepartment of Chemistry, National University of Uzbekistan named after Mirzo Ulugbek, Tashkent, UzbekistanBurkhon ElmuradovS. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Tashkent, UzbekistanNuritdin KattaevDepartment of Chemistry, National University of Uzbekistan named after Mirzo Ulugbek, Tashkent, UzbekistanА. Ш. АбдуразаковS. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Tashkent, UzbekistanA. NasrullayevDepartment of Organic Synthesis and Bioorganic Chemistry, Samarkand State University, Samarkand, UzbekistanB. TashkhodjaevS. Yunusov Institute of Chemistry of Plant Substances, Academy of Sciences of Uzbekistan, Tashkent, Uzbekistan
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Аннотация
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.
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