Information card for entry 4117639

Structure parameters

• Formula: C20 H18 N2 O4 S
• Calculated formula: C20 H18 N2 O4 S
• SMILES: S(=O)(=O)(N1CC(=C)[C@H]([C@H]1c1cc2OCOc2cc1)C#N)c1ccc(cc1)C
• Title of publication: Enantioselective Construction of Pyrrolidines by Palladium-Catalyzed Asymmetric [3 + 2] Cycloaddition of Trimethylenemethane with Imines
• Authors of publication: Barry M. Trost; Steven M. Silverman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4941 - 4954
• a: 9.8098 ± 0.0002 Å
• b: 10.8229 ± 0.0002 Å
• c: 17.5387 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862.09 ± 0.06 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: 0.0328
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No