Information card for entry 4118856

Structure parameters

• Formula: C12 H8 F2 O2
• Calculated formula: C12 H8 F2 O2
• SMILES: c12c(ccc(c1C=C[C@H]1[C@@H]2[C@@H]1C(=O)O)F)F.c12c(ccc(c1C=C[C@@H]1[C@H]2[C@H]1C(=O)O)F)F
• Title of publication: Domino Inverse Electron-Demand Diels-Alder/Cyclopropanation Reaction of Diazines Catalyzed by a Bidentate Lewis Acid
• Authors of publication: Simon N. Kessler; Markus Neuburger; Hermann A. Wegner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17885 - 17888
• a: 32.8634 ± 0.0009 Å
• b: 8.0309 ± 0.0002 Å
• c: 14.6844 ± 0.0004 Å
• α: 90°
• β: 97.328 ± 0.001°
• γ: 90°
• Cell volume: 3843.89 ± 0.18 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0903
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1668
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No