Information card for entry 1547105

Structure parameters

• Formula: C24 H26 N2 O2 S
• Calculated formula: C24 H26 N2 O2 S
• SMILES: S(=O)(=O)(Nc1c([C@H](c2ccc(N(C)C)cc2)C=C)cccc1)c1ccc(cc1)C
• Title of publication: Chiral Cyclic Ligand-Enabled Iridium-Catalyzed Asymmetric Arylation of Unactivated Racemic Allylic Alcohols with Anilines.
• Authors of publication: Tian, Hua; Zhang, Pengxiang; Peng, Fei; Yang, Haijun; Fu, Hua
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3775 - 3778
• a: 9.3681 ± 0.0003 Å
• b: 9.682 ± 0.0003 Å
• c: 23.6969 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149.35 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No