Information card for entry 4127279

Structure parameters

• Formula: C29 H34 N2 O3 S
• Calculated formula: C29 H34 N2 O3 S
• SMILES: S(=O)(=O)(N[C@@]([C@H](C(=O)N(c1ccccc1)Cc1ccccc1)C)(CC=C)CC)c1ccc(cc1)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: 11.443 ± 0.0004 Å
• b: 14.658 ± 0.0004 Å
• c: 16.1254 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2704.74 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No