Crystal structure, DFT study, and Hirshfeld surface analysis of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-phenyl-5H-thiazolo[ 3,2-A]pyrimidine-6-carboxylate

Abstract

The structural characterization of fused thiazolopyrimidine 1 (C24H24N2O4S) is performed using the single crystal X-ray study, the DFT calculation, and the Hirshfeld surface analysis. The molecular packing of the crystal is mainly stabilized by C–H…O and C–H…π interactions. A DFT calculated HOMO-LUMO energy gap of 3.90 eV indicates a high kinetic stability of the compound. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots are investigated for short contact interactions. The relative contribution of different interactions to the Hirshfeld surface indicates that the H…H, C…H, and O…H contacts account for about 83.4% of the total Hirshfeld surface area.