Information card for entry 4127280

Structure parameters

• Formula: C21 H24 N2 O5
• Calculated formula: C21 H24 N2 O5
• SMILES: c1ccccc1CN(c1ccccc1)C(=O)[C@@H]([C@@H](CCC(=O)OC)N(=O)=O)C
• Title of publication: Nickel-Catalyzed Asymmetric C-Alkylation of Nitroalkanes: Synthesis of Enantioenriched β-Nitroamides.
• Authors of publication: Devannah, Vijayarajan; Sharma, Rajgopal; Watson, Donald A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 21
• Pages of publication: 8436 - 8440
• a: 9.7516 ± 0.0003 Å
• b: 13.2713 ± 0.0004 Å
• c: 15.4202 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995.63 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No