Information card for entry 4132523

Structure parameters

• Formula: C16 H19 N O S
• Calculated formula: C16 H19 N O S
• SMILES: s1c([C@H](c2ccccc2)C)c(NC(=O)C(C)C)cc1
• 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: 5.0523 ± 0.0002 Å
• b: 16.423 ± 0.0005 Å
• c: 17.2698 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.94 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No