Information card for entry 4128502

Structure parameters

• Formula: C20 H20 Br N O3 S
• Calculated formula: C20 H20 Br N O3 S
• SMILES: c12cc(ccc1n(c1C(CCCc21)OC)S(=O)(=O)c1ccc(cc1)C)Br
• Title of publication: Electrochemical Dearomative 2,3-Difunctionalization of Indoles.
• Authors of publication: Wu, Ju; Dou, Yingchao; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 2832 - 2837
• a: 8.4325 ± 0.0007 Å
• b: 13.319 ± 0.0011 Å
• c: 16.3809 ± 0.0013 Å
• α: 90°
• β: 99.593 ± 0.003°
• γ: 90°
• Cell volume: 1814.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No