Information card for entry 4110775

Structure parameters

• Formula: C15 H21 N O4
• Calculated formula: C15 H21 N O4
• SMILES: O=C(C)[C@H](C)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
• 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: 5.3458 ± 0.0011 Å
• b: 15.312 ± 0.003 Å
• c: 18.622 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.3 ± 0.5 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: 0.0653
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No