Information card for entry 4026038

Structure parameters

• Formula: C28 H23 N O3 S
• Calculated formula: C28 H23 N O3 S
• SMILES: S(=O)(=O)(c1ccccc1)C(=C\C(=O)N(c1ccccc1)Cc1ccccc1)\c1ccccc1
• Title of publication: Palladium-Catalyzed Conjugate Addition to Electron-Deficient Alkynes with Benzenesulfinic Acid Derived from 1,2-Bis(phenylsulfonyl)ethane: Selective Synthesis of (E)-Vinyl Sulfones
• Authors of publication: Ren-Jie Song; Yu Liu; Yan-Yun Liu; Jin-Heng Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1001 - 1004
• a: 10.574 ± 0.004 Å
• b: 17.64 ± 0.007 Å
• c: 12.926 ± 0.005 Å
• α: 90°
• β: 91.566 ± 0.008°
• γ: 90°
• Cell volume: 2410.1 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1273
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No