Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-di-hydro-pyrrolo[2,1-b]quinazolin-9(1H)-one.
Acta Crystallogr E Crystallogr Commun
; 78(Pt 9): 885-889, 2022 Sep 01.
Article
em En
| MEDLINE
| ID: mdl-36072527
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 0.0130â
Å, and the largest displacement is for the flap atom of the di-hydro-pyrrole moiety [0.154â
(7)â
Å]. Hirshfeld surface analyses revealed that the crystal packing is dominated by Hâ¯H, Brâ¯H/Hâ¯Br and Oâ¯H/Hâ¯O inter-actions, and Brâ¯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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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Acta Crystallogr E Crystallogr Commun
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Uzbequistão