Information card for entry 2219051

Structure parameters

• Chemical name: (2<i>Z</i>,3<i>Z</i>)-3,4-Dihydro-2<i>H</i>-1,4-benzothiazine-2,3-dione dioxime dihydrate
• Formula: C8 H11 N3 O4 S
• Calculated formula: C8 H11 N3 O4 S
• SMILES: S1C(=N/O)\C(Nc2c1cccc2)=N\O.O.O
• Title of publication: (2<i>Z</i>,3<i>Z</i>)-3,4-Dihydro-2<i>H</i>-1,4-benzothiazine-2,3-dione dioxime dihydrate
• Authors of publication: Kakanejadifard, Ali; Amani, Vahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1628
• a: 9.1636 ± 0.0018 Å
• b: 9.8195 ± 0.0018 Å
• c: 24.165 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.085
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes