Information card for entry 4027500

Structure parameters

• Formula: C16 H26 N2 O3
• Calculated formula: C16 H26 N2 O3
• SMILES: C1(=O)[C@](c2ccc(cc2)C)(C)N([C@](C(C)C)(C)N1C)O.O
• Title of publication: Fast Pd- and Pd/Cu-Catalyzed Direct C-H Arylation of Cyclic Nitrones. Application to the Synthesis of Enantiopure Quaternary α-Amino Esters
• Authors of publication: Emilien Demory; Daniel Farran; Benoit Baptiste; Pierre Y. Chavant; Véronique Blandin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7901 - 7912
• a: 8.898 ± 0.0018 Å
• b: 11.057 ± 0.002 Å
• c: 16.775 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650.4 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.072
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No