Information card for entry 1554857

Structure parameters

• Formula: C19 H20 O3 S
• Calculated formula: C19 H20 O3 S
• SMILES: S(=O)(=O)(CC1(C(=O)CCC1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Photoredox-catalyzed sulfonylation of alkenylcyclobutanols with the insertion of sulfur dioxide through semipinacol rearrangement
• Authors of publication: He, Fu-Sheng; Wu, Youqian; Li, Xiaofang; Xia, Hongguang; Wu, Jie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1873
• a: 6.9512 ± 0.0002 Å
• b: 8.6039 ± 0.0003 Å
• c: 15.1128 ± 0.0004 Å
• α: 102.337 ± 0.001°
• β: 92.466 ± 0.001°
• γ: 108.002 ± 0.001°
• Cell volume: 833.95 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No