Information card for entry 4125803

Structure parameters

• Formula: C23 H34 O
• Calculated formula: C23 H34 O
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)C[C@H]1CCC[C@H]2[C@H]1CCCC2.O=C(c1c(c(c(c(c1C)C)C)C)C)C[C@@H]1CCC[C@@H]2[C@@H]1CCCC2
• Title of publication: Hydrogen Borrowing Catalysis with Secondary Alcohols: A New Route for the Generation of β-Branched Carbonyl Compounds.
• Authors of publication: Akhtar, Wasim M.; Cheong, Choon Boon; Frost, James R.; Christensen, Kirsten E.; Stevenson, Neil G.; Donohoe, Timothy J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2577 - 2580
• a: 8.7086 ± 0.0004 Å
• b: 9.1288 ± 0.0004 Å
• c: 24.7749 ± 0.0006 Å
• α: 84.564 ± 0.003°
• β: 84.328 ± 0.003°
• γ: 81.969 ± 0.003°
• Cell volume: 1934.16 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.059
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections: 0.1697
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9927
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No