Information card for entry 4129869

Structure parameters

• Formula: C24 H32 O
• Calculated formula: C24 H32 O
• SMILES: O=C(C(CCCC)Cc1ccccc1)c1c(C)c(C)c(C)c(C)c1C
• 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: 5.7254 ± 0.0002 Å
• b: 12.2541 ± 0.0005 Å
• c: 14.7412 ± 0.0006 Å
• α: 81.7527 ± 0.0017°
• β: 78.9285 ± 0.0017°
• γ: 84.6889 ± 0.0015°
• Cell volume: 1002.24 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9431
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No