Information card for entry 7154448

Structure parameters

• Chemical name: 2,2-dichloro-3-hydroxy-3-(perfluorophenyl)-1-(p-tolyl)propan-1-one
• Formula: C16 H9 Cl2 F5 O2
• Calculated formula: C16 H9 Cl2 F5 O2
• SMILES: ClC(Cl)(C(=O)c1ccc(C)cc1)C(O)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Grignard-mediated reduction of 2,2,2-trichloro-1-arylethanones.
• Authors of publication: Essa, Ali H.; Lerrick, Reinner I.; Çiftçi, Eçe; Harrington, Ross W.; Waddell, Paul G.; Clegg, William; Hall, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5793 - 5803
• a: 14.3029 ± 0.0005 Å
• b: 20.874 ± 0.0009 Å
• c: 20.909 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6242.6 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No