Information card for entry 4124941

Structure parameters

• Formula: C30 H31 N5 O8
• Calculated formula: C30 H31 N5 O8
• SMILES: O(C(=O)N(N(C(=O)c1ccc(N(=O)=O)cc1)C(=O)OC(C)(C)C)[C@](C#N)(c1n(=O)cccc1)c1ccccc1)C(C)(C)C
• Title of publication: Base-Catalyzed Asymmetric α-Functionalization of 2-(Cyanomethyl)azaarene N-Oxides Leading to Quaternary Stereocenters.
• Authors of publication: Izquierdo, Joseba; Landa, Aitor; Bastida, Iñaki; López, Rosa; Oiarbide, Mikel; Palomo, Claudio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3282 - 3285
• a: 10.8427 ± 0.0002 Å
• b: 11.51906 ± 0.00018 Å
• c: 12.7877 ± 0.0003 Å
• α: 90°
• β: 107.159 ± 0.002°
• γ: 90°
• Cell volume: 1526.06 ± 0.05 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0432
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No