Information card for entry 7118663

Structure parameters

• Formula: C14 H8 F2 O2
• Calculated formula: C14 H8 F2 O2
• SMILES: O(c1c2c(c3c(C2=O)cc(F)c(F)c3)ccc1)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: 7.2744 ± 0.0003 Å
• b: 11.9968 ± 0.0005 Å
• c: 12.4989 ± 0.0006 Å
• α: 90°
• β: 99.099 ± 0.004°
• γ: 90°
• Cell volume: 1077.05 ± 0.08 ų
• Cell temperature: 285.16 ± 0.1 K
• Ambient diffraction temperature: 285.16 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No