Information card for entry 2205791

Structure parameters

• Chemical name: Ethyl 3-oxo-1,2-benzoisothiazoline-2-acetate 1,1-dioxide
• Formula: C11 H11 N O5 S
• Calculated formula: C11 H11 N O5 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)OCC
• Title of publication: Ethyl 3-oxo-1,2-benzisothiazoline-2-acetate 1,1-dioxide
• Authors of publication: Xu, Liang-Zhong; Si, Guo-Dong; Li, Zai-Feng; Yang, Shuang-Hua; Li, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1329 - o1330
• a: 4.9278 ± 0.0006 Å
• b: 12.6217 ± 0.0014 Å
• c: 19.601 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes