Information card for entry 1542951

Structure parameters

• Formula: C20 H18 F6 O2
• Calculated formula: C20 H18 F6 O2
• SMILES: FC(F)(F)C(OC1(Oc2c(CCC1)cccc2)Cc1ccccc1)C(F)(F)F
• Title of publication: Access to Diverse Oxygen Heterocycles via Oxidative Rearrangement of Benzylic Tertiary Alcohols.
• Authors of publication: Kelley, Brandon T.; Walters, Jennifer C.; Wengryniuk, Sarah E.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1896 - 1899
• a: 9.2002 ± 0.0009 Å
• b: 9.5076 ± 0.0009 Å
• c: 11.4762 ± 0.0011 Å
• α: 101.253 ± 0.002°
• β: 101.453 ± 0.002°
• γ: 103.53 ± 0.002°
• Cell volume: 925.3 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No