Information card for entry 4038450

Structure parameters

• Formula: C23 H22 N2 O3 S
• Calculated formula: C23 H22 N2 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(=C)CC(NC(=O)c1ccccc1)c1ncccc1
• Title of publication: Metal Free C-C Coupling of an Allenyl Sulfone with Picolyl Amides to Access Vinyl Sulfones via Pyridine-Initiated In-Situ Generation of Sulfinate Anion.
• Authors of publication: Omer, Humair M.; Liu, Peng; Brummond, Kay M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.2038 ± 0.0005 Å
• b: 19.8216 ± 0.0019 Å
• c: 21.82 ± 0.002 Å
• α: 90°
• β: 94.162 ± 0.007°
• γ: 90°
• Cell volume: 2244.7 ± 0.4 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No