Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Журнал структурной химии

2015 год, номер 7

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

A. Shelke1, N. N. Karade1, P. Kr. Dutta2, S. P. Bahekar3, H. S. Chandak3
1Department of Chemistry, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur, Maharashtra, India
nnkarade@gmail.com
2Department of Chemical Sciences, Indian Institute of Science, Education and Research (USER) Kolkata, Mohan-pur, India
3Department of Chemistry, G. S. Science, Arts and Commerce College, Khamgaon, India
chemants@gmail.com
Ключевые слова: thiazolo[3, 2-a]pyrimidine, single crystal X-ray diffraction (SCXRD), DFT calculation, Hirshfeld surface analysis
Страницы: 1312-1317
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

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…p 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.

DOI: 10.15372/JSC20150703
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