Information card for entry 1545495

Structure parameters

• Chemical name: 4-Methyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Formula: C9 H9 N O S
• Calculated formula: C9 H9 N O S
• SMILES: S1c2ccccc2N(C(=O)C1)C
• Title of publication: 4-Methyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
• Authors of publication: Ellouz, Mohamed; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170097
• a: 7.3148 ± 0.0006 Å
• b: 8.403 ± 0.0006 Å
• c: 27.67 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes