Information card for entry 4031035

Structure parameters

• Formula: C21 H27 N O5
• Calculated formula: C21 H27 N O5
• SMILES: O=C1CCCC[C@@H]1[C@H](CN(=O)=O)c1ccc(cc1)[C@@H](O)[C@H]1C(=O)CCCC1
• Title of publication: Densely Substituted l-Proline Esters as Catalysts for Asymmetric Michael Additions of Ketones to Nitroalkenes.
• Authors of publication: Ruiz-Olalla, Andrea; Retamosa, María de Gracia; Cossío, Fernando P
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5588 - 5599
• a: 22.497 ± 0.003 Å
• b: 5.437 ± 0.0007 Å
• c: 16.731 ± 0.003 Å
• α: 90°
• β: 110.762 ± 0.017°
• γ: 90°
• Cell volume: 1913.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No