Information card for entry 1558533

Structure parameters

• Formula: C20 H22 O3 S
• Calculated formula: C20 H22 O3 S
• SMILES: S(=O)(=O)(CC1C(=O)c2c(CCCC1)cccc2)c1ccc(cc1)C
• Title of publication: Reductive radical-initiated 1,2-C migration assisted by azidyl group
• Authors of publication: Zhang, Xueying; Zhang, Zhansong; Song, Jin-Na; Wang, Zikun
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.2575 ± 0.0007 Å
• b: 9.6845 ± 0.0007 Å
• c: 10.1145 ± 0.0008 Å
• α: 79.903 ± 0.006°
• β: 84.497 ± 0.007°
• γ: 80.659 ± 0.006°
• Cell volume: 878.8 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No