Information card for entry 4025131

Structure parameters

• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@@H]1[C@H](C(=O)OC)N[C@@H]([C@H]1C(=O)C)c1ccccc1
• Title of publication: Cu-Catalyzed Asymmetric 1,3-Dipolar Cycloaddition of Azomethine Ylides with β-Phenylsulfonyl Enones. Ligand Controlled Diastereoselectivity Reversal
• Authors of publication: Rocío Robles-Machín; María González-Esguevillas; Javier Adrio; Juan C. Carretero
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 233 - 236
• a: 5.4052 ± 0.0004 Å
• b: 11.0625 ± 0.0012 Å
• c: 30.808 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1842.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No