Information card for entry 4109066

Structure parameters

• Formula: C25 H23 F3 N2 O3 S
• Calculated formula: C25 H23 F3 N2 O3 S
• SMILES: S(=O)(=O)(c1ccccn1)N1[C@@H](C[C@@H](C=C1c1ccc(cc1)C(F)(F)F)c1ccccc1)OCC
• Title of publication: Catalytic Asymmetric Inverse-Electron-Demand Diels-Alder Reaction of N-Sulfonyl-1-Aza-1,3-Dienes
• Authors of publication: Jorge Esquivias; Ramón Gómez Arrayás; Juan C. Carretero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1480 - 1481
• a: 9.4345 ± 0.0002 Å
• b: 11.1796 ± 0.0003 Å
• c: 21.8461 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2304.19 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No