Information card for entry 4035338

Structure parameters

• Formula: C8 H14 F2 O2
• Calculated formula: C8 H14 F2 O2
• SMILES: FC1(F)[C@@H](O)[C@](O)(CC[C@H]1C)C.FC1(F)[C@H](O)[C@@](O)(CC[C@@H]1C)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: 12.0498 ± 0.0006 Å
• b: 19.0558 ± 0.0006 Å
• c: 11.4322 ± 0.0004 Å
• α: 90°
• β: 100.49 ± 0.004°
• γ: 90°
• Cell volume: 2581.17 ± 0.18 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: 0.08
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No