Information card for entry 2220880

Structure parameters

• Chemical name: 3,3-Dichloro-1-ethyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Formula: C10 H9 Cl2 N O3 S
• Calculated formula: C10 H9 Cl2 N O3 S
• SMILES: ClC1(Cl)S(=O)(=O)N(c2ccccc2C1=O)CC
• Title of publication: 3,3-Dichloro-1-ethyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Authors of publication: Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Ahmad, Saeed; Arshad, Muhammad Nadeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o430
• a: 7.7416 ± 0.0002 Å
• b: 11.9185 ± 0.0003 Å
• c: 12.9614 ± 0.0003 Å
• α: 90°
• β: 95.995 ± 0.002°
• γ: 90°
• Cell volume: 1189.39 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes