Information card for entry 4128161

Structure parameters

• Formula: C19 H18 F N O3 S
• Calculated formula: C19 H18 F N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H](OC(=C1)c1c(F)cccc1)C=C)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: 8.2832 ± 0.0001 Å
• b: 10.1297 ± 0.0002 Å
• c: 10.7689 ± 0.0002 Å
• α: 79.365 ± 0.001°
• β: 82.958 ± 0.001°
• γ: 76.332 ± 0.001°
• Cell volume: 859.95 ± 0.03 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No