Information card for entry 4128209

Structure parameters

• Formula: C27 H42 Ir N O2 S
• Calculated formula: C27 H42 Ir N O2 S
• SMILES: [Ir]123456(C[CH]1=[CH]3CCCCCCC)(NS(=O)(=O)c1ccc(cc1)C)[c]1([c]4([c]5([c]6([c]21C)C)C)C)C
• Title of publication: Ir-Catalyzed Intermolecular Branch-Selective Allylic C-H Amidation of Unactivated Terminal Olefins.
• Authors of publication: Lei, Honghui; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2268 - 2273
• a: 16.3025 ± 0.0005 Å
• b: 8.4734 ± 0.0002 Å
• c: 20.1181 ± 0.0007 Å
• α: 90°
• β: 101.383 ± 0.003°
• γ: 90°
• Cell volume: 2724.4 ± 0.14 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No