Information card for entry 4120493

Structure parameters

• Formula: C19 H27 Cl N O2 Rh
• Calculated formula: C19 H27 Cl N O2 Rh
• SMILES: [Rh]12345([N]6=C(C(=C[C@@H]([C@H]6C(=O)O1)C)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl.[Rh]12345([N]6=C(C(=C[C@H]([C@@H]6C(=O)O1)C)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl
• Title of publication: Rh(III)-Catalyzed Decarboxylative Coupling of Acrylic Acids with Unsaturated Oxime Esters: Carboxylic Acids Serve as Traceless Activators.
• Authors of publication: Neely, Jamie M.; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 7
• Pages of publication: 2735 - 2738
• a: 10.006 ± 0.0006 Å
• b: 12.42 ± 0.0006 Å
• c: 15.542 ± 0.0012 Å
• α: 90°
• β: 106.763 ± 0.003°
• γ: 90°
• Cell volume: 1849.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No