In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 76, No. 1 ( 2020-01-01), p. 12-17
Kurzfassung:
The title compound, C 15 H 22 N 4 O 5 S, 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 five atoms. The planar 1,2,4-oxadiazole ring is inclined to the mean plane of the thiadiazine ring by 77.45 (11)°. In the crystal, molecules are linked by C—H...N hydrogen bonds, forming chains propagating along the b- axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots have been used to analyse the intermolecular contacts present in the crystal. Molecular docking studies were use to evaluate the title compound as a potential system that interacts effectively with the capsid of the Hepatitis B virus (HBV), supported by an experimental in vitro HBV replication model.
Materialart:
Online-Ressource
ISSN:
2056-9890
DOI:
10.1107/S2056989019015986
DOI:
10.1107/S2056989019015986/su5529sup1.cif
DOI:
10.1107/S2056989019015986/su5529Isup2.hkl
DOI:
10.1107/S2056989019015986/su5529Isup3.cml
Sprache:
Unbekannt
Verlag:
International Union of Crystallography (IUCr)
Publikationsdatum:
2020
ZDB Id:
2843762-7
ZDB Id:
2041947-8