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

ABSTRACT: The mol-ecular 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 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.

SUBMITTER: Tojiboev A

PROVIDER: S-EPMC9443803 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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

Tojiboev Akmaljon A Elmuradov Burkhon B Kattaev Nuritdin N Abdurazakov Asqar A Nasrullayev Azizbek A Tashkhodjaev Bakhodir B

Acta crystallographica. Section E, Crystallographic communications 20220809 Pt 9

The mol-ecular 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 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 ...[more]

PMID: 36072527

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