Information card for entry 7118892

Structure parameters

• Formula: C18 H16 Br N O
• Calculated formula: C18 H16 Br N O
• SMILES: c1c(cc2c(c1)N([C@@H]1c3c(cccc3)CC[C@H]21)C(=O)C)Br.c1c(cc2c(c1)N([C@H]1c3c(cccc3)CC[C@@H]21)C(=O)C)Br
• Title of publication: Intermolecular dearomative C2-arylation of N-Ac indoles activated by FeCl3.
• Authors of publication: Nandi, Raj Kumar; Ratsch, Friederike; Beaud, Rodolphe; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 30
• Pages of publication: 5328 - 5331
• a: 7.9573 ± 0.0003 Å
• b: 9.6303 ± 0.0003 Å
• c: 10.5963 ± 0.0003 Å
• α: 68.147 ± 0.001°
• β: 75.128 ± 0.002°
• γ: 69.312 ± 0.001°
• Cell volume: 697.7 ± 0.04 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: 0.0362
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No