Information card for entry 4132524

Structure parameters

• Formula: C16 H19 N O S
• Calculated formula: C16 H19 N O S
• SMILES: s1c(c(NC(=O)C(C)C)cc1)[C@@H](C)c1ccccc1
• 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: 5.0568 ± 0.0001 Å
• b: 16.3847 ± 0.0004 Å
• c: 17.2832 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.98 ± 0.06 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: 0.0322
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No