Information card for entry 4126577

Structure parameters

• Formula: C28 H29 N O2 S
• Calculated formula: C28 H29 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@@H]([C@]([C@@H](c2c1cccc2)C=C)(c1ccccc1)C)CC=C
• Title of publication: Sequential Visible-Light Photoactivation and Palladium Catalysis Enabling Enantioselective [4+2] Cycloadditions.
• Authors of publication: Li, Miao-Miao; Wei, Yi; Liu, Jie; Chen, Hong-Wei; Lu, Liang-Qiu; Xiao, Wen-Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.3068 ± 0.0002 Å
• b: 14.5755 ± 0.0003 Å
• c: 15.4152 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2315.78 ± 0.08 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: 0.0281
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No