Information card for entry 4125785

Structure parameters

• Chemical name: 1N-(1-prop-2-ynyl-cyclohexyl)-4-methyl-benzenesulfonamide
• Formula: C26 H36 Cl N O2 Ru S
• Calculated formula: C26 H36 Cl N O2 Ru S
• SMILES: [C]1(#[C](C)[Ru]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications.
• Authors of publication: Roşca, Dragoş-Adrian; Radkowski, Karin; Wolf, Larry M.; Wagh, Minal; Goddard, Richard; Thiel, Walter; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2443 - 2455
• a: 17.577 ± 0.002 Å
• b: 8.656 ± 0.0012 Å
• c: 32.749 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4982.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No