Information card for entry 4128160

Structure parameters

• Formula: C21 H24 N2 O6 S
• Calculated formula: C21 H24 N2 O6 S
• SMILES: S(=O)(=O)(N(C/C(=N\O)c1ccccc1)C/C=C/COC(=O)OC)c1ccc(cc1)C
• Title of publication: Ketones and Aldehydes as O-Nucleophiles in Iridium-Catalyzed Intramolecular Asymmetric Allylic Substitution Reaction.
• Authors of publication: Wang, Ye; Zhang, Wen-Yun; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2228 - 2232
• a: 8.0296 ± 0.001 Å
• b: 10.96 ± 0.0014 Å
• c: 13.2363 ± 0.0016 Å
• α: 75.163 ± 0.002°
• β: 73.585 ± 0.002°
• γ: 80.678 ± 0.002°
• Cell volume: 1075.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No