Information card for entry 4021691

Structure parameters

• Formula: C11 H6 F2 O2
• Calculated formula: C11 H6 F2 O2
• SMILES: o1c(=O)c(F)c(F)cc1c1ccccc1
• Title of publication: A Facile, General Synthesis of 3,4-Difluoro-6-substituted-2-pyrones
• Authors of publication: Yi Wang; Donald J. Burton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3859 - 3862
• a: 20.703 ± 0.002 Å
• b: 5.5301 ± 0.0005 Å
• c: 7.6557 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 876.5 ± 0.15 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No