Information card for entry 4107912

Structure parameters

• Formula: C15 H28 N2 O6
• Calculated formula: C15 H28 N2 O6
• SMILES: O=N(=O)[C@@H](CC(=O)OCC)[C@H](NC(=O)OC(C)(C)C)CC(C)C
• Title of publication: Asymmetric Aza-Henry Reaction Under Phase Transfer Catalysis: An Experimental and Theoretical Study
• Authors of publication: Enrique Gomez-Bengoa; Anthony Linden; Rosa López; Idoia Múgica-Mendiola; Mikel Oiarbide; Claudio Palomo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7955 - 7966
• a: 10.4434 ± 0.0007 Å
• b: 11.6473 ± 0.0006 Å
• c: 15.558 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1892.43 ± 0.19 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.071
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No