Information card for entry 1564398

Structure parameters

• Formula: C21 H33 N O
• Calculated formula: C21 H33 N O
• SMILES: C(=O)([C@H](C)c1ccccc1)NC1CCCCCCCCCCC1
• Title of publication: Copper-Catalyzed Enantioselective Carbonylation Toward α-Chiral Secondary Amides
• Authors of publication: Wu, Xiao-Feng; Yuan, Yang; Zhao, Fengqian
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.0832 ± 0.0001 Å
• b: 22.6617 ± 0.0007 Å
• c: 8.1122 ± 0.0002 Å
• α: 90°
• β: 103.254 ± 0.0017°
• γ: 90°
• Cell volume: 909.59 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No