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Structural, Hirshfeld surface and three-dimensional inter-action energy studies of 2-(6-iodo-4-oxo-3,4-di-hydro-quinazolin-3-yl)ethane-sulfonyl fluoride.

ABSTRACT: In the crystal, mol-ecules of the title compound, C10H8FIN2O3S, are connected through C-H⋯N and C-H⋯O hydrogen bonds, I⋯O halogen bonds, π-π stacking inter-actions between the benzene and pyrimidine rings, and edge-to-edge electrostatic inter-actions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as inter-molecular inter-action energies calculated using the electron-density model at the HF/3-21 G level of theory.

SUBMITTER: Ganesha DP 

PROVIDER: S-EPMC9912468 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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Structural, Hirshfeld surface and three-dimensional inter-action energy studies of 2-(6-iodo-4-oxo-3,4-di-hydro-quinazolin-3-yl)ethane-sulfonyl fluoride.

Ganesha D P DP   Sreenatha N R NR   Shankara S R SR   Lakshminarayana B N BN  

Acta crystallographica. Section E, Crystallographic communications 20230106 Pt 2

In the crystal, mol-ecules of the title compound, C<sub>10</sub>H<sub>8</sub>FIN<sub>2</sub>O<sub>3</sub>S, are connected through C-H⋯N and C-H⋯O hydrogen bonds, I⋯O halogen bonds, π-π stacking inter-actions between the benzene and pyrimidine rings, and edge-to-edge electrostatic inter-actions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as inter-molecular inter-action energies calculated using the electron-density model at the HF/3-21 G level  ...[more]

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