Information card for entry 4134398

Structure parameters

• Formula: C27 H34 N O2 Rh S
• Calculated formula: C27 H34 N O2 Rh S
• SMILES: [Rh]123456(NS(=O)(=O)c7ccc(cc7)C)([CH](=[CH]2C)C4c2ccccc2)[c]2([c]1([c]5([c]3([c]62C)C)C)C)C
• Title of publication: The Mechanism of Rhodium-Catalyzed Allylic C-H Amination.
• Authors of publication: Harris, Robert J.; Park, Jiyong; Nelson, Taylor A. F.; Iqbal, Nafees; Salgueiro, Daniel C.; Bacsa, John; MacBeth, Cora E.; Baik, Mu-Hyun; Blakey, Simon B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5842 - 5851
• a: 9.0845 ± 0.00013 Å
• b: 26.7256 ± 0.0004 Å
• c: 10.28003 ± 0.00015 Å
• α: 90°
• β: 94.911 ± 0.0013°
• γ: 90°
• Cell volume: 2486.71 ± 0.06 ų
• Cell temperature: 102 ± 4 K
• Ambient diffraction temperature: 102 ± 4 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: 0.0334
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No