Information card for entry 4132522

Structure parameters

• Formula: C25 H33 N O4 S
• Calculated formula: C25 H33 N O4 S
• SMILES: S(=O)(=O)([O-])C[C@]12CC[C@H](CC1=O)C2(C)C.[NH3+]c1c(cccc1[C@H](C)c1ccccc1)C
• Title of publication: Branch-Selective and Enantioselective Iridium-Catalyzed Alkene Hydroarylation via Anilide-Directed C-H Oxidative Addition.
• Authors of publication: Grélaud, Simon; Cooper, Phillippa; Feron, Lyman J.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9351 - 9356
• a: 9.8224 ± 0.0003 Å
• b: 6.6868 ± 0.0002 Å
• c: 17.4224 ± 0.0006 Å
• α: 90°
• β: 91.738 ± 0.002°
• γ: 90°
• Cell volume: 1143.78 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No