Information card for entry 1567701

Structure parameters

• Formula: C14 H20 O4 S
• Calculated formula: C14 H20 O4 S
• SMILES: S(=O)(=O)(OC)CC(C(=O)C(C)C)(c1ccccc1)C
• Title of publication: Alkoxysulfonyl Radical Species: Acquisition and Transformation towards Sulfonate Esters through Electrochemistry
• Authors of publication: Zhang, Chun; Yang, Man; Qiu, Yanjie; Song, Meijun; Wang, Hongyan; Yang, Min; Xie, Wenlin; Wu, Jie; Ye, Shengqing
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 11.5469 ± 0.0015 Å
• b: 8.3647 ± 0.0011 Å
• c: 15.835 ± 0.002 Å
• α: 90°
• β: 105.211 ± 0.002°
• γ: 90°
• Cell volume: 1475.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No