Information card for entry 4027497

Structure parameters

• Formula: C14 H17 N3 O4
• Calculated formula: C14 H17 N3 O4
• SMILES: O=N1C(N(C(=O)C=1c1ccc(N(=O)=O)cc1)C)(C(C)C)C
• 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: 6.3318 ± 0.0007 Å
• b: 10.132 ± 0.002 Å
• c: 11.589 ± 0.002 Å
• α: 101.78 ± 0.02°
• β: 92.89 ± 0.02°
• γ: 80.51 ± 0.02°
• Cell volume: 717.8 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections: 1.867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.867
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No