Information card for entry 4132152

Structure parameters

• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: O=C1CC[C@@]2(O)C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C
• Title of publication: Copper-Catalyzed Vinylogous Aerobic Oxidation of Unsaturated Compounds with Air.
• Authors of publication: Zhang, Hai-Jun; Schuppe, Alexander W.; Pan, Shi-Tao; Chen, Jin-Xiang; Wang, Bo-Ran; Newhouse, Timothy R.; Yin, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 15
• Pages of publication: 5300 - 5310
• a: 6.4708 ± 0.0001 Å
• b: 20.0417 ± 0.0004 Å
• c: 7.2325 ± 0.0002 Å
• α: 90°
• β: 107.489 ± 0.001°
• γ: 90°
• Cell volume: 894.6 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No