Information card for entry 7226984

Structure parameters

• Formula: C13 H13 F O2
• Calculated formula: C13 H13 F O2
• SMILES: FC(=C1/C(=O)CCC1)/c1ccc(OC)cc1
• Title of publication: Silver-initiated radical ring expansion/fluorination of ethynyl cyclobutanols: efficient synthesis of monofluoroethenyl cyclopentanones
• Authors of publication: Tian, Qingshan; Chen, Bin; Zhang, Guozhu
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6236
• a: 14.2255 ± 0.0014 Å
• b: 6.0009 ± 0.0006 Å
• c: 13.9246 ± 0.0013 Å
• α: 90°
• β: 114.398 ± 0.001°
• γ: 90°
• Cell volume: 1082.53 ± 0.18 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.066
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No