Information card for entry 7030436

Structure parameters

• Formula: C12 H7 F O3
• Calculated formula: C12 H7 F O3
• SMILES: c12cc(C)oc(=O)c1c1ccc(cc1o2)F
• Title of publication: Pd-catalysed regioselective C-H functionalisation of 2-pyrones.
• Authors of publication: Burns, Michael J.; Thatcher, Robert J.; Taylor, Richard J. K.; Fairlamb, Ian J. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10391 - 10400
• a: 3.7597 ± 0.0002 Å
• b: 6.1644 ± 0.0004 Å
• c: 19.666 ± 0.0011 Å
• α: 92.543 ± 0.005°
• β: 90.715 ± 0.005°
• γ: 90.125 ± 0.005°
• Cell volume: 455.3 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No