Information card for entry 4036425

Structure parameters

• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: [C@]12(C(=O)N(C(=O)N2[C@H]2CCCC[C@H]2C1)C)c1ccccc1
• Title of publication: α-Quaternary Proline Derivatives by Intramolecular Diastereoselective Arylation of N-Carboxamido Proline Ester Enolates.
• Authors of publication: Maury, Julien; Clayden, Jonathan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10757 - 10768
• a: 16.2307 ± 0.0004 Å
• b: 8.9399 ± 0.0002 Å
• c: 10.0149 ± 0.0003 Å
• α: 90°
• β: 92.635 ± 0.002°
• γ: 90°
• Cell volume: 1451.63 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No