Information card for entry 4128820

Structure parameters

• Formula: C24 H33 N O4
• Calculated formula: C24 H33 N O4
• SMILES: O=C(OCC)C1(C[C@@H]([C@@H](C1)CC(C)(C)C)Cc1ccc(cc1)C#N)C(=O)OCC.O=C(OCC)C1(C[C@H]([C@H](C1)CC(C)(C)C)Cc1ccc(cc1)C#N)C(=O)OCC
• Title of publication: Ni-Catalyzed Reductive Dicarbofunctionalization of Nonactivated Alkenes: Scope and Mechanistic Insights.
• Authors of publication: Shu, Wei; García-Domínguez, Andrés; Quirós, M Teresa; Mondal, Rahul; Cárdenas, Diego J; Nevado, Cristina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13812 - 13821
• a: 17.1722 ± 0.0002 Å
• b: 6.3329 ± 0.0001 Å
• c: 21.8632 ± 0.0003 Å
• α: 90°
• β: 102.144 ± 0.001°
• γ: 90°
• Cell volume: 2324.41 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No