Information card for entry 2243233

Structure parameters

• Chemical name: Ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-2<i>H</i>-1,2,6-thiadiazine-4-carboxylate
• Formula: C15 H22 N4 O5 S
• Calculated formula: C15 H22 N4 O5 S
• SMILES: S1(=O)(=O)N(Cc2nc(on2)C(CC)CC)C=C(C(=N1)C)C(=O)OCC
• Title of publication: 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}-2<i>H</i>-1,2,6-thiadiazine-4-carboxylate
• Authors of publication: Ivachtchenko, Alexandre V.; Kovalenko, Sergiy M.; Kravchenko, Dmitry V.; Mitkin, Oleg D.; Ivanov, Vladimir V.; Langer, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 12 - 17
• a: 12.4962 ± 0.0005 Å
• b: 9.9237 ± 0.0004 Å
• c: 29.5925 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3669.7 ± 0.3 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes