Information card for entry 7108548

Structure parameters

• Formula: C18 H15 N2 O2
• Calculated formula: C18 H15 N2 O2
• SMILES: c1(c2ccccc2n(c1)C)C(=O)C(=O)NCc1ccccc1
• Title of publication: Palladium-catalyzed mono- and double-carbonylation of indoles with amines controllably leading to amides and alpha-ketoamides
• Authors of publication: Qi Xing; Lijun Shi; Rui Lang; Chungu Xia; Fuwei Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11023
• a: 8.604 ± 0.003 Å
• b: 17.584 ± 0.007 Å
• c: 10.173 ± 0.004 Å
• α: 90°
• β: 97.577 ± 0.004°
• γ: 90°
• Cell volume: 1525.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1021
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No