Information card for entry 4035341

Structure parameters

• Formula: C12 H12 F2 O3
• Calculated formula: C12 H12 F2 O3
• SMILES: FC1(F)C(O)(O)C(OCC1=C)c1ccccc1
• Title of publication: Atom Efficient Synthesis of Selectively Difluorinated Carbocycles through a Gold(I)-Catalyzed Cyclization.
• Authors of publication: McCarter, Adam W.; Sommer, Magdalena; Percy, Jonathan M.; Jamieson, Craig; Kennedy, Alan R.; Hirst, David J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8888 - 8905
• a: 10.4923 ± 0.0003 Å
• b: 10.7404 ± 0.0003 Å
• c: 9.7986 ± 0.0003 Å
• α: 90°
• β: 97.835 ± 0.003°
• γ: 90°
• Cell volume: 1093.91 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No