Information card for entry 7120060

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: C(=O)(C)n1cc(c2ccccc12)C
• Title of publication: Revealing the Electrophilicity of N-Ac Indoles with FeCl3: a mechanistic study
• Authors of publication: Beaud, Rodolphe; Nandi, Raj Kumar; Pérez-Luna, Alejandro; Guillot, Régis; Gori, Didier; Kouklovsky, Cyrille; Ghermani, Nour Eddine; Gandon, Vincent; Vincent, Guillaume
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.1804 ± 0.0002 Å
• b: 15.7374 ± 0.0005 Å
• c: 8.4332 ± 0.0003 Å
• α: 90°
• β: 110.775 ± 0.001°
• γ: 90°
• Cell volume: 891 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No