Information card for entry 4026502

Structure parameters

• Formula: C13 H11 F O2
• Calculated formula: C13 H11 F O2
• SMILES: F[C@H]1C=CC(=O)O[C@@H]1/C=C/c1ccccc1
• Title of publication: Synthesis of γ-Monofluorinated Goniothalamin Analogues via Regio- and Stereoselective Ring-Opening Hydrofluorination of Epoxide
• Authors of publication: Jun-Ling Chen; Feng Zheng; Yangen Huang; Feng-Ling Qing
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6525 - 6533
• a: 8.356 ± 0.002 Å
• b: 5.4364 ± 0.0013 Å
• c: 23.154 ± 0.005 Å
• α: 90°
• β: 95.498 ± 0.003°
• γ: 90°
• Cell volume: 1047 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No