Information card for entry 4109065

Structure parameters

• Formula: C27 H24 N2 O2 S
• Calculated formula: C27 H24 N2 O2 S
• SMILES: S1(=O)(=O)N2[C@H](N3[C@@H](C=Cc4cccc1c34)C)C[C@@H](C=C2c1ccccc1)c1ccccc1
• 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: 11.123 ± 0.005 Å
• b: 12.226 ± 0.005 Å
• c: 16.556 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.4 ± 1.8 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: 0.1311
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No