Information card for entry 7151391

Structure parameters

• Formula: C17 H13 F O2
• Calculated formula: C17 H13 F O2
• SMILES: o1c(c(F)cc1c1ccccc1)c1ccc(OC)cc1
• Title of publication: A novel approach of cycloaddition of difluorocarbene to α,β-unsaturated aldehydes and ketones: synthesis of gem-difluorocyclopropyl ketones and 2-fluorofurans
• Authors of publication: Xu, Wei; Chen, Qing-Yun
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1151
• a: 3.9188 ± 0.0008 Å
• b: 30.25 ± 0.006 Å
• c: 11.013 ± 0.002 Å
• α: 90°
• β: 100.187 ± 0.004°
• γ: 90°
• Cell volume: 1284.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No