Information card for entry 2208486

Structure parameters

• Chemical name: 2-Acetyl-3-methyl-4H-1,4-benzothiazine
• Formula: C11 H11 N O S
• Calculated formula: C11 H11 N O S
• SMILES: S1C(=C(Nc2ccccc12)C)C(=O)C
• Title of publication: 2-Acetyl-3-methyl-4<i>H</i>-1,4-benzothiazine: a redetermination at 100K
• Authors of publication: Kara, Hülya; Kara, Derya; Aşkun, Tülin; Yahşi, Yasemin; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1636 - o1638
• a: 7.3606 ± 0.0015 Å
• b: 7.4968 ± 0.0015 Å
• c: 17.375 ± 0.004 Å
• α: 90°
• β: 97.78 ± 0.03°
• γ: 90°
• Cell volume: 949.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes