Information card for entry 4120402

Structure parameters

• Formula: C14 H18 O
• Calculated formula: C14 H18 O
• SMILES: O=CC1(c2ccccc2)CCC(CC1)C
• Title of publication: Fe-Catalyzed Regiodivergent [1,2]-Shift of α-Aryl Aldehydes
• Authors of publication: Álvaro Gutiérrez-Bonet; Areli Flores-Gaspar; Ruben Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12576 - 12579
• a: 18.7389 ± 0.0014 Å
• b: 6.0768 ± 0.0004 Å
• c: 21.691 ± 0.0017 Å
• α: 90°
• β: 112.912 ± 0.002°
• γ: 90°
• Cell volume: 2275.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No