Information card for entry 4027499

Structure parameters

• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• SMILES: N1(=O)=C(c2c(cccc2)CC1(C)C)c1ccc(cc1)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: 9.988 ± 0.002 Å
• b: 7.3613 ± 0.0015 Å
• c: 20.055 ± 0.004 Å
• α: 90°
• β: 101.07 ± 0.03°
• γ: 90°
• Cell volume: 1447.1 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No