Information card for entry 2217815

Structure parameters

• Chemical name: 1-Ethyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide
• Formula: C10 H11 N O3 S
• Calculated formula: C10 H11 N O3 S
• SMILES: S1(=O)(=O)N(c2ccccc2C(=O)C1)CC
• Title of publication: 1-Ethyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Authors of publication: Shafiq, Muhammad; Khan, Islam Ullah; Tahir, M. Nawaz; Siddiqui, Waseeq Ahmad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o558
• a: 7.0272 ± 0.0003 Å
• b: 8.0448 ± 0.0004 Å
• c: 9.588 ± 0.0004 Å
• α: 99.124 ± 0.003°
• β: 95.075 ± 0.003°
• γ: 104.092 ± 0.003°
• Cell volume: 514.48 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes