Information card for entry 7118662

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O(c1c2C(=O)c3c(c(cc(c3)C)C)c2ccc1)C
• Title of publication: Chelation-assisted Pd-catalysed ortho-selective oxidative C-H/C-H cross-coupling of aromatic carboxylic acids with arenes and intramolecular Friedel-Crafts acylation: one-pot formation of fluorenones.
• Authors of publication: Sun, Denan; Li, Bijin; Lan, Jingbo; Huang, Quan; You, Jingsong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 18
• Pages of publication: 3635 - 3638
• a: 13.8731 ± 0.001 Å
• b: 8.1105 ± 0.0005 Å
• c: 23.2586 ± 0.0018 Å
• α: 90°
• β: 111.782 ± 0.009°
• γ: 90°
• Cell volume: 2430.2 ± 0.3 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 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: 0.0632
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No