Information card for entry 4128503

Structure parameters

• Formula: C19 H23 N3 O2 S
• Calculated formula: C19 H23 N3 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@@]2(CCCC[C@]12N)N.Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@]2(CCCC[C@@]12N)N
• 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: 7.8984 ± 0.0007 Å
• b: 10.0654 ± 0.0008 Å
• c: 11.7138 ± 0.001 Å
• α: 78.839 ± 0.002°
• β: 74.149 ± 0.002°
• γ: 83.65 ± 0.003°
• Cell volume: 877.25 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No