Information card for entry 4517294

Structure parameters

• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: O(C(=O)c1ccc(/C(=N/C(=O)C)CC(C)(C)C)cc1)C
• Title of publication: Palladium-Catalyzed Dual Ligand-Enabled Alkylation of Silyl Enol Ether and Enamide under Irradiation: Scope, Mechanism, and Theoretical Elucidation of Hybrid Alkyl Pd(I)-Radical Species
• Authors of publication: Zhao, Bin; Shang, Rui; Wang, Guang-Zu; Wang, Shaohong; Chen, Hui; Fu, Yao
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 1334
• a: 6.5339 ± 0.0004 Å
• b: 8.3328 ± 0.0005 Å
• c: 15.0376 ± 0.0007 Å
• α: 85.743 ± 0.004°
• β: 84.357 ± 0.004°
• γ: 77.273 ± 0.005°
• Cell volume: 793.58 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No