Information card for entry 2218182

Structure parameters

• Chemical name: Methyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-acetate 1,1-dioxide
• Formula: C10 H9 N O5 S
• Calculated formula: C10 H9 N O5 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)OC
• Title of publication: Methyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-acetate 1,1-dioxide
• Authors of publication: Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Parvez, Masood; Rashid, Rehana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o859
• a: 7.765 ± 0.003 Å
• b: 8.496 ± 0.003 Å
• c: 8.776 ± 0.004 Å
• α: 104.39 ± 0.02°
• β: 100.58 ± 0.02°
• γ: 94.3 ± 0.02°
• Cell volume: 546.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes