Information card for entry 7118891

Structure parameters

• Formula: C28 H25 N O3
• Calculated formula: C28 H25 N O3
• SMILES: c12ccccc1c(c(C(c1c(c3c(cccc3)o1)C)Cc1ccccc1NC(=O)C)o2)C
• 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: 7.7189 ± 0.0004 Å
• b: 9.7482 ± 0.0005 Å
• c: 29.5931 ± 0.0014 Å
• α: 90°
• β: 94.235 ± 0.002°
• γ: 90°
• Cell volume: 2220.66 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No