Information card for entry 7108547

Structure parameters

• Formula: C18 H22 N2 O
• Calculated formula: C18 H22 N2 O
• SMILES: c12ccccc1c(cn2C)C(=O)NCCC1=CCCCC1
• 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: 14.449 ± 0.018 Å
• b: 12.318 ± 0.015 Å
• c: 8.7 ± 0.011 Å
• α: 90°
• β: 100.103 ± 0.012°
• γ: 90°
• Cell volume: 1524 ± 3 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: 0.1133
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No