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

被引：0
作者：
A. Shelke
N. N. Karade
P. Kr. Dutta
S. P. Bahekar
H. S. Chandak
机构：
[1] Rashtrasant Tukadoji Maharaj Nagpur University,Department of Chemistry
[2] Education and Research (IISER) Kolkata,Department of Chemical Sciences, Indian Institute of Science
[3] G. S. Science,Department of Chemistry
[4] Arts and Commerce College,undefined
来源：
Journal of Structural Chemistry | 2015年 / 56卷
关键词：
thiazolo[3,2-a]pyrimidine; single crystal X-ray diffraction (SCXRD); DFT calculation; Hirshfeld surface analysis;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：1246 / 1252
页数：6
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