Information card for entry 4022736

Structure parameters

• Formula: C21 H31 N5 O6
• Calculated formula: C21 H31 N5 O6
• SMILES: CC(OC(=O)NNC1(/C(=N/Nc2ccc(N(=O)=O)cc2)CCC1)C(=O)OC(C)(C)C)(C)C
• Title of publication: Highly Enantioselective Electrophilic Amination and Michael Addition of Cyclic β-Ketoesters Induced by Lanthanides and (S,S)-ip-pybox: The Mechanism
• Authors of publication: Josep Comelles; Àlex Pericas; Marcial Moreno-Mañas; Adelina Vallribera; Galí Drudis-Solé; Agusti Lledos; Teodor Parella; Anna Roglans; Santiago García-Granda; Laura Roces-Fernández
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2077 - 2087
• a: 9.1937 ± 0.0005 Å
• b: 11.5288 ± 0.0006 Å
• c: 12.5921 ± 0.0007 Å
• α: 87.648 ± 0.001°
• β: 80.507 ± 0.001°
• γ: 71.088 ± 0.001°
• Cell volume: 1245.22 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No