Information card for entry 4134794

Structure parameters

• Formula: C21 H33 N O3
• Calculated formula: C21 H33 N O3
• Title of publication: Stereodivergent Pd/Cu Catalysis for the Dynamic Kinetic Asymmetric Transformation of Racemic Unsymmetrical 1,3-Disubstituted Allyl Acetates.
• Authors of publication: He, Rui; Huo, Xiaohong; Zhao, Ling; Wang, Feijun; Jiang, Liyin; Liao, Jian; Zhang, Wanbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.367 ± 0.0003 Å
• b: 17.479 ± 0.0008 Å
• c: 19.6003 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.29 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No