Information card for entry 4118723

Structure parameters

• Formula: C9 H6 Cl F3 O
• Calculated formula: C9 H6 Cl F3 O
• SMILES: c1(ccc(cc1)C(=O)CC(F)(F)F)Cl
• Title of publication: Trifluoromethylation of α-Haloketones
• Authors of publication: Petr Novák; Anton Lishchynskyi; Vladimir V. Grushin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16167 - 16170
• a: 14.8625 ± 0.0009 Å
• b: 5.8223 ± 0.0003 Å
• c: 20.7554 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1796.05 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No