Information card for entry 4036424

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: [C@@]12(C(=O)N(C(=O)N2C[C@@H](C1)O)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: 7.1026 ± 0.0003 Å
• b: 10.6355 ± 0.0005 Å
• c: 15.9122 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No