Information card for entry 4036423

Structure parameters

• Formula: C19 H20 N2 O2
• Calculated formula: C19 H20 N2 O2
• SMILES: [C@@]12(C(=O)N(C(=O)N2CC[C@@H]1C)CC)c1c2ccccc2ccc1
• 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: 9.9945 ± 0.0003 Å
• b: 12.2392 ± 0.0005 Å
• c: 13.0852 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.64 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No