Information card for entry 4102562

Structure parameters

• Formula: C21 H22 N2 O3 S
• Calculated formula: C21 H22 N2 O3 S
• SMILES: S(=O)(=O)(N1CC(=C)[C@H]([C@]1(c1c(OC)cccc1)C)C#N)c1ccc(cc1)C
• Title of publication: Enantioselective Construction of Highly Substituted Pyrrolidines by Palladium-Catalyzed Asymmetric [3+2] Cycloaddition of Trimethylenemethane with Ketimines
• Authors of publication: Barry M. Trost; Steven M. Silverman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8238 - 8240
• a: 8.9014 ± 0.0002 Å
• b: 11.7597 ± 0.0002 Å
• c: 17.7704 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.17 ± 0.07 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: 0.0259
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No