Information card for entry 1543527

Structure parameters

• Formula: C20 H15 N O2 S
• Calculated formula: C20 H15 N O2 S
• SMILES: S(=O)(=O)(c1c2c([nH]c1c1ccccc1)cccc2)c1ccccc1
• Title of publication: tert-Butyl Hydroperoxide (TBHP)-Initiated Vicinal Sulfonamination of Alkynes: A Radical Annulation toward 3-Sulfonylindoles.
• Authors of publication: Chen, Fei; Meng, Qiang; Han, Shang-Qing; Han, Bing
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3330 - 3333
• a: 10.7582 ± 0.0003 Å
• b: 15.1305 ± 0.0005 Å
• c: 20.2832 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3301.64 ± 0.18 ų
• Cell temperature: 294.59 ± 0.1 K
• Ambient diffraction temperature: 294.59 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No