Information card for entry 4028134

Structure parameters

• Formula: C22 H19 N O4 S
• Calculated formula: C22 H19 N O4 S
• SMILES: S(=O)(=O)(Oc1c(cccc1)/C=C/C=N(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Highly trans-Stereoselective Synthesis of Bicyclic Isoxazolidines via Copper-Catalyzed Triple Cascade Catalysis
• Authors of publication: Hu Chen; Zhaofeng Wang; Yingnan Zhang; Yong Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3503 - 3509
• a: 11.6836 ± 0.0002 Å
• b: 7.5379 ± 0.0001 Å
• c: 21.9834 ± 0.0015 Å
• α: 90°
• β: 99.688 ± 0.007°
• γ: 90°
• Cell volume: 1908.46 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No