Information card for entry 4035337

Structure parameters

• Formula: C9 H16 F2 O2
• Calculated formula: C9 H16 F2 O2
• SMILES: FC1(F)[C@H](O)[C@H](O)C(C[C@H]1C)(C)C.FC1(F)[C@@H](O)[C@@H](O)C(C[C@@H]1C)(C)C
• 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: 23.884 ± 0.003 Å
• b: 7.4165 ± 0.0011 Å
• c: 10.908 ± 0.0015 Å
• α: 90°
• β: 94.654 ± 0.013°
• γ: 90°
• Cell volume: 1925.8 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No