Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride

Abstract

In the crystal, molecules of the title compound, C10H8FIN2O3S, are connected through C—H...N and C—H...O hydrogen bonds, I...O halogen bonds, π–π stacking interactions between the benzene and pyrimidine rings, and edge-to-edge electrostatic interactions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as intermolecular interaction energies calculated using the electron-density model at the HF/3–21 G level of theory.

Keywords

• single-crystal structure
• c—h...n and c—h...o hydrogen bonds
• i...o halogen bond
• hirshfeld surface
• intermolecular energies