Information card for entry 4029678

Structure parameters

• Formula: C19 H14 F2 O5
• Calculated formula: C19 H14 F2 O5
• SMILES: C1Oc2c(cc3c(c(c4ccccc4)c(C(C(=O)OCC)(F)F)o3)c2)O1
• Title of publication: Copper-Catalyzed Direct C-2 Difluoromethylation of Furans and Benzofurans: Access to C-2 CF2H Derivatives.
• Authors of publication: Belhomme, Marie-Charlotte; Poisson, Thomas; Pannecoucke, Xavier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 7205 - 7211
• a: 7.4734 ± 0.0012 Å
• b: 7.51 ± 0.0012 Å
• c: 15.983 ± 0.003 Å
• α: 80.701 ± 0.002°
• β: 89.547 ± 0.002°
• γ: 68.083 ± 0.002°
• Cell volume: 819.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No