Information card for entry 4127117

Structure parameters

• Formula: C28 H36 O2
• Calculated formula: C28 H36 O2
• SMILES: C(C(=C\CC(C=O)(C=C)c1ccc(cc1)C(C)(C)C)/c1ccc(cc1)C(C)(C)C)O
• Title of publication: A Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)-C(sp3) Bond Formation.
• Authors of publication: Guo, Wusheng; Kuniyil, Rositha; Gómez, José Enrique; Maseras, Feliu; Kleij, Arjan W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 5.638 ± 0.003 Å
• b: 18.813 ± 0.01 Å
• c: 22.988 ± 0.011 Å
• α: 82.77 ± 0.02°
• β: 89.891 ± 0.013°
• γ: 81.415 ± 0.013°
• Cell volume: 2391 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2703
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No