Information card for entry 7117131

Structure parameters

• Chemical name: 1-(6-fluoro-2-methyl-5-(phenylethynyl)-4H-pyran-3-yl)ethanone
• Formula: C16 H13 F O2
• Calculated formula: C16 H13 F O2
• SMILES: FC1=C(C#Cc2ccccc2)CC(=C(O1)C)C(=O)C
• Title of publication: A simple base-mediated synthesis of diverse functionalized ring-fluorinated 4H-pyrans via double direct C-F substitutions
• Authors of publication: Jieru Yang; Ao Mao; Zhenting Yue; Wenxuan Zhu; Xuewei Luo; Chuwei Zhu; Yuanjing Xiao; Junliang Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8326
• a: 25.8977 ± 0.0009 Å
• b: 8.7711 ± 0.0003 Å
• c: 11.9279 ± 0.0004 Å
• α: 90°
• β: 111.181 ± 0.001°
• γ: 90°
• Cell volume: 2526.4 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0414
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No