Information card for entry 4128498

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: c12ccccc1[C@@]([C@@H](N2C(=O)C)OC)(c1ccccc1)OC.c12ccccc1[C@]([C@H](N2C(=O)C)OC)(c1ccccc1)OC
• 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: 22.4623 ± 0.0012 Å
• b: 11.2375 ± 0.0006 Å
• c: 11.9368 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3013.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No