Information card for entry 1563800

Structure parameters

• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: c1(c2c(cccn2)ccc1)NC(=O)CCC(CC(=O)c1ccccc1)O
• Title of publication: Pd/Cu-Catalyzed Amide-Enabled Selectivity-Reversed Borocarbonylation of Unactivated Alkenes
• Authors of publication: Wu, Xiao-Feng; wu, Fu-Peng
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.1183 ± 0.0011 Å
• b: 5.6152 ± 0.0004 Å
• c: 21.6543 ± 0.0017 Å
• α: 90°
• β: 97.796 ± 0.002°
• γ: 90°
• Cell volume: 1700.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No