Information card for entry 4027574

Structure parameters

• Common name: anti-36
• Formula: C16 H13 F5 O2
• Calculated formula: C16 H13 F5 O2
• SMILES: FC(F)([C@](O)(c1ccccc1)C(F)(F)F)[C@H](O)c1ccccc1.FC(F)([C@@](O)(c1ccccc1)C(F)(F)F)[C@@H](O)c1ccccc1
• Title of publication: Synthesis of Pentafluorinated β-Hydroxy Ketones
• Authors of publication: Peng Zhang; Christian Wolf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8840 - 8844
• a: 26.308 ± 0.004 Å
• b: 7.3631 ± 0.0012 Å
• c: 18.361 ± 0.003 Å
• α: 90°
• β: 127.008 ± 0.002°
• γ: 90°
• Cell volume: 2840.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No