Information card for entry 4107293

Structure parameters

• Formula: C22 H22 N2 O4 S
• Calculated formula: C22 H22 N2 O4 S
• SMILES: S(=O)(=O)(NN=C[C@@H]1[C@@H]2CC(=O)C=C[C@]2(OC)c2c(C1)cccc2)c1ccccc1
• Title of publication: An Enantioselective Organocatalytic Oxidative Dearomatization Strategy
• Authors of publication: Ngoc T. Vo; Robert D. M. Pace; Fionn O'Har; Matthew J. Gaunt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 404 - 405
• a: 8.37 ± 0.0001 Å
• b: 8.8878 ± 0.0001 Å
• c: 27.3366 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2033.59 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No