Information card for entry 7151694

Structure parameters

• Formula: C21 H31 N3 O7
• Calculated formula: C21 H31 N3 O7
• SMILES: O=C[C@@](N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)([C@@H](c1ccccc1)CN(=O)=O)C.O=C[C@](N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)([C@H](c1ccccc1)CN(=O)=O)C
• Title of publication: Asymmetric organocatalytic Michael-α-amination sequence for the construction of a quaternary stereocenter.
• Authors of publication: Desmarchelier, Alaric; Marrot, Jérôme; Moreau, Xavier; Greck, Christine
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 994 - 997
• a: 10.158 ± 0.003 Å
• b: 14.069 ± 0.004 Å
• c: 17.637 ± 0.004 Å
• α: 90°
• β: 99.962 ± 0.011°
• γ: 90°
• Cell volume: 2482.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No