Information card for entry 2006989

Structure parameters

• Formula: C13 H8 N2 O5 S
• Calculated formula: C13 H8 N2 O5 S
• SMILES: S1(=O)(=O)N=C(Oc2ccc(N(=O)=O)cc2)c2c1cccc2
• Title of publication: Electronic Effects on C—O—C Ether Bonds in 3-Aryloxy Derivatives of Benzisothiazole 1,1-Dioxides: Rapid Ethanolysis of 3-(4-Nitrophenoxy)-1,2-benzisothiazole 1,1-Dioxide, (1), to give 3-Ethoxy-1,2-benzisothiazole 1,1-Dioxide, (2)
• Authors of publication: Brigas, Amadeu F.; Goncalves, Pedro M.; Johnstone, Robert A.W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 251 - 253
• a: 13.803 ± 0.003 Å
• b: 10.78 ± 0.016 Å
• c: 17.272 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2570 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No