Information card for entry 4036099

Structure parameters

• Formula: C28 H26 N2 O6 S
• Calculated formula: C28 H26 N2 O6 S
• SMILES: c1cccc2c1C(=C(C(CN2S(=O)(=O)c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)N(=O)=O)C=C
• Title of publication: Phosphine/Palladium Cooperative Catalysis: (4 + 3) Annulations of Morita-Baylis-Hillman Carbonates and Vinyl Benzoxazinanones.
• Authors of publication: Wang, Yue; Jia, Siming; Li, Er-Qing; Duan, Zheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.9336 ± 0.0006 Å
• b: 13.6523 ± 0.0004 Å
• c: 16.6906 ± 0.0007 Å
• α: 90°
• β: 109.019 ± 0.005°
• γ: 90°
• Cell volume: 2570.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No