Information card for entry 7150028

Structure parameters

• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O=C1[C@@H](CCCC1)[C@@H](CN(=O)=O)c1ccccc1
• Title of publication: Organocatalysis with proline derivatives: improved catalysts for the asymmetric Mannich, nitro-Michael and aldol reactions.
• Authors of publication: Cobb, Alexander J. A.; Shaw, David M.; Longbottom, Deborah A.; Gold, Johan B.; Ley, Steven V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 84 - 96
• a: 5.5369 ± 0.0004 Å
• b: 8.5297 ± 0.0008 Å
• c: 27.769 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.5 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No