Information card for entry 4110776

Structure parameters

• Formula: C19 H27 N O4
• Calculated formula: C19 H27 N O4
• SMILES: O=C1CCCC[C@@H]1[C@H](Nc1ccc(OC)cc1)C(=O)OC(C)(C)C
• Title of publication: 3-Pyrrolidinecarboxylic Acid for Direct Catalytic Asymmetricanti-Mannich-Type Reactions of Unmodified Ketones
• Authors of publication: Haile Zhang; Maria Mifsud; Fujie Tanaka; Carlos F. Barbas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 9630 - 9631
• a: 8.593 ± 0.0017 Å
• b: 12.377 ± 0.003 Å
• c: 17.909 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No