Information card for entry 4033841

Structure parameters

• Formula: C21 H23 N O6 S
• Calculated formula: C21 H23 N O6 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@H](C[C@H]1C(=O)OC)C(=O)OC)c1ccccc1)c1ccc(C)cc1
• Title of publication: Switching Diastereoselectivity in Catalytic Enantioselective (3+2) Cycloadditions of Azomethine Ylides Promoted by Metal Salts and Privileged Segphos-Derived Ligands.
• Authors of publication: Caleffi, Guilherme S.; Larrañaga, Olatz; Ferrándiz-Saperas, Marcos; Costa, Paulo R. R.; Nájera, Carmen; de Cózar, Abel; Cossío, Fernando P; Sansano, José M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10593 - 10605
• a: 7.6318 ± 0.0013 Å
• b: 11.923 ± 0.002 Å
• c: 23.114 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2103.2 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No