Information card for entry 4035336

Structure parameters

• Formula: C7 H12 F2 O2
• Calculated formula: C7 H12 F2 O2
• SMILES: FC1(F)[C@@H](O)[C@@H](O)CC[C@@H]1C.FC1(F)[C@H](O)[C@H](O)CC[C@H]1C
• 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: 8.1651 ± 0.0004 Å
• b: 8.2944 ± 0.0004 Å
• c: 22.5849 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1529.55 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No