Information card for entry 4128501

Structure parameters

• Formula: C28 H25 Cl2 N7 O
• Calculated formula: C28 H25 Cl2 N7 O
• SMILES: c1c(c2ccccc2)nnn1[C@@H]1[C@@](c2c(cccc2)N1C(=O)C)(C)n1cc(c2ccccc2)nn1.C(Cl)Cl.c1c(c2ccccc2)nnn1[C@H]1[C@](c2c(cccc2)N1C(=O)C)(C)n1cc(c2ccccc2)nn1.C(Cl)Cl
• 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: 15.6062 ± 0.0016 Å
• b: 9.7091 ± 0.001 Å
• c: 17.6166 ± 0.0016 Å
• α: 90°
• β: 105.033 ± 0.003°
• γ: 90°
• Cell volume: 2578 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No