Information card for entry 4126578

Structure parameters

• Formula: C21 H23 N O3 S
• Calculated formula: C21 H23 N O3 S
• 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: 10.0178 ± 0.0003 Å
• b: 12.0591 ± 0.0003 Å
• c: 32.58 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3935.85 ± 0.18 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No