Information card for entry 7155487

Structure parameters

• Chemical name: 2-Fluoro-3-hydroxy-1,3,3-triphenylpropan-1-one
• Formula: C21 H17 F O2
• Calculated formula: C21 H17 F O2
• SMILES: OC(C(F)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst free synthesis of α-fluoro-β-hydroxy ketones/α-fluoro-ynols via electrophilic fluorination of tertiary propargyl alcohols using Selectfluor™ (F-TEDA-BF4).
• Authors of publication: Naveen, Naganaboina; Balamurugan, Rengarajan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2063 - 2072
• a: 15.0818 ± 0.0003 Å
• b: 5.9952 ± 0.0001 Å
• c: 18.5272 ± 0.0004 Å
• α: 90°
• β: 102.281 ± 0.002°
• γ: 90°
• Cell volume: 1636.86 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No