Information card for entry 1540379

Structure parameters

• Formula: C20 H26 N2 O6
• Calculated formula: C20 H26 N2 O6
• SMILES: C1CC[C@@H]([C@@H]2CC(=O)ON2C(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
• Title of publication: Organocatalyzed Multicomponent Synthesis of Isoxazolidin-5-ones.
• Authors of publication: Berini, Christophe; Sebban, Muriel; Oulyadi, Hassan; Sanselme, Morgane; Levacher, Vincent; Brière, Jean-François
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5408 - 5411
• a: 9.6081 ± 0.0009 Å
• b: 10.7346 ± 0.001 Å
• c: 20.0544 ± 0.0018 Å
• α: 90°
• β: 91.493 ± 0.001°
• γ: 90°
• Cell volume: 2067.7 ± 0.3 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: 0.0462
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No