Information card for entry 4021760

Structure parameters

• Formula: C20 H21 N O5
• Calculated formula: C20 H21 N O5
• SMILES: C1(=O)[C@@H]([C@H]([C@H](CC(=O)C)O)N1c1ccc(cc1)OC)Oc1ccccc1
• Title of publication: Proline-Catalyzed Diastereoselective Direct Aldol Reaction between 4-Oxoazetidine-2-carbaldehydes and Ketones
• Authors of publication: Benito Alcaide; Pedro Almendros; Amparo Luna; M. Rosario Torres
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4818 - 4822
• a: 12.5066 ± 0.0011 Å
• b: 6.4952 ± 0.0006 Å
• c: 12.8842 ± 0.0012 Å
• α: 90°
• β: 116.588 ± 0.002°
• γ: 90°
• Cell volume: 935.94 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No