Information card for entry 2204897

Structure parameters

• Chemical name: 5,6-Dimethoxy-1-(toluene-4-sulfonyl)benzo[c]isoxazol-3(1H)-one
• Formula: C16 H15 N O6 S
• Calculated formula: C16 H15 N O6 S
• SMILES: S(=O)(=O)(N1OC(=O)c2cc(OC)c(OC)cc12)c1ccc(cc1)C
• Title of publication: 5,6-Dimethoxy-1-(4-tolylsulfonyl)benzo[<i>c</i>]isoxazol-3(1<i>H</i>)-one
• Authors of publication: Shang, Zhenhua; Zhao, Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o132 - o133
• a: 8.595 ± 0.002 Å
• b: 8.868 ± 0.002 Å
• c: 11.628 ± 0.003 Å
• α: 77.197 ± 0.004°
• β: 79.27 ± 0.004°
• γ: 73.478 ± 0.004°
• Cell volume: 821.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes