Information card for entry 1560151

Structure parameters

• Formula: C20 H20 N O2 S2
• Calculated formula: C20 H20 N O2 S2
• SMILES: s1c2ccccc2cc1/C=C(/C=N/S(=O)(=O)c1ccc(C)cc1)CC
• Title of publication: Metal-free C(sp3)‒H functionalization of sulfonamides via strain-release rearrangement
• Authors of publication: Hu, Jiefeng; Yang, Xianyu; Shi, Shasha; Cheng, Bo; Luo, Xiaoling; Lan, Yu; Loh, Teck-Peng
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 4034 - 4040
• a: 12.3021 ± 0.0011 Å
• b: 7.9076 ± 0.0007 Å
• c: 18.7346 ± 0.0017 Å
• α: 90°
• β: 97.095 ± 0.003°
• γ: 90°
• Cell volume: 1808.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1322
• 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: No