Information card for entry 4130395

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: C(=O)(C1(c2ccccc2C(C1)(C)C)c1ccccc1)O
• Title of publication: Pd-Catalyzed C(sp(3))-H Functionalization/Carbenoid Insertion: All-Carbon Quaternary Centers via Multiple C-C Bond Formation.
• Authors of publication: Gutiérrez-Bonet, Álvaro; Juliá-Hernández, Francisco; de Luis, Beatriz; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6384 - 6387
• a: 8.2724 ± 0.0006 Å
• b: 8.3263 ± 0.0005 Å
• c: 12.4647 ± 0.0008 Å
• α: 99.3703 ± 0.0019°
• β: 98.059 ± 0.002°
• γ: 119.556 ± 0.0018°
• Cell volume: 712.13 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0646
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No