Information card for entry 4518946

Structure parameters

• Formula: C20 H25 N O
• Calculated formula: C20 H25 N O
• SMILES: O=C(Nc1ccccc1)[C@H]([C@@H](CCCc1ccccc1)C)C
• Title of publication: Catalytic Asymmetric Hydroalkylation of α,β-Unsaturated Amides Enabled by Regio-Reversed and Enantiodifferentiating syn-Hydronickellation
• Authors of publication: Zhou, Fang; Zhu, Shaolin
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 8766 - 8773
• a: 10.1942 ± 0.0009 Å
• b: 10.1942 ± 0.0009 Å
• c: 14.1934 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1277.4 ± 0.2 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No