Information card for entry 4032149

Structure parameters

• Formula: C6 H9 N O4 S
• Calculated formula: C6 H9 N O4 S
• SMILES: S(=O)(=O)(OC)[O-].[nH+]1ccccc1
• Title of publication: Oxidation of Aromatic Aldehydes to Esters: A Sulfate Radical Redox System.
• Authors of publication: Guo, Ya-Fei; Mahmood, Sajid; Xu, Bao-Hua; Yao, Xiao-Qian; He, Hong-Yan; Zhang, Suo-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1591 - 1599
• a: 8.226 ± 0.002 Å
• b: 14.044 ± 0.004 Å
• c: 7.005 ± 0.002 Å
• α: 90°
• β: 94.085 ± 0.004°
• γ: 90°
• Cell volume: 807.2 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No