Information card for entry 4129870

Structure parameters

• Formula: C22 H24 O
• Calculated formula: C22 H24 O
• SMILES: O=C(C(=C\C1CC1)\Cc1ccccc1)c1c(C)cc(C)cc1C
• Title of publication: Strategic Application and Transformation of ortho-Disubstituted Phenyl and Cyclopropyl Ketones To Expand the Scope of Hydrogen Borrowing Catalysis.
• Authors of publication: Frost, James R.; Cheong, Choon Boon; Akhtar, Wasim M.; Caputo, Dimitri F. J.; Stevenson, Neil G.; Donohoe, Timothy J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15664 - 15667
• a: 8.7546 ± 0.0002 Å
• b: 16.0425 ± 0.0005 Å
• c: 12.9888 ± 0.0004 Å
• α: 90°
• β: 98.1734 ± 0.0013°
• γ: 90°
• Cell volume: 1805.69 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1364
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No