Information card for entry 1540374

Structure parameters

• Formula: C16 H26 N2 O6 S
• Calculated formula: C16 H26 N2 O6 S
• SMILES: C1N([C@@H](CS1)[C@@H]1CC(=O)ON1C(=O)OC(C)(C)C)C(=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: 6.2372 ± 0.0009 Å
• b: 11.1508 ± 0.0016 Å
• c: 28.596 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No