Crystal structure, Hirshfeld analysis and a molecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,2,6-thiadiazine-4-carboxylate

Crystal structure, Hirshfeld analysis and a molecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,2,6-thiadiazine-4-carboxylate

The title compound, C15H22N4O5S, was prepared via alkylation of 3-(chloromethyl)-5-(pentan-3-yl)-1,2,4-oxadiazole in anhydrous dioxane in the presence of triethylamine. The thiadiazine ring has an envelope conformation with the S atom displaced by 0.4883 (6) Å from the mean plane through the other f...

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Bibliographic Details
Main Authors: Alexandre V. Ivachtchenko, Sergiy M. Kovalenko, Dmitry V. Kravchenko, Oleg D. Mitkin, Vladimir V. Ivanov, Thierry Langer
Format: Article
Language:English
Published: International Union of Crystallography 2020-01-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
2h-1,2,6-thiadiazine 1,1-dioxide
hepatitis b
hbv
hydrogen bonding
hirshfeld surface analysis
molecular docking study
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019015986

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