Information card for entry 4030566

Structure parameters

• Formula: C13 H15 F3 O1.25
• Calculated formula: C13 H15 F3 O1.25
• Title of publication: Fluorine-decoupled carbon spectroscopy for the determination of configuration at fully substituted, trifluoromethyl- and perfluoroalkyl-bearing carbons: comparison with (19)f-(1)h heteronuclear overhauser effect spectroscopy.
• Authors of publication: Mandhapati, Appi Reddy; Kato, Takayuki; Matsushita, Takahiko; Ksebati, Bashar; Vasella, Andrea; Böttger, Erik C; Crich, David
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1754 - 1763
• a: 9.3527 ± 0.0015 Å
• b: 10.9033 ± 0.0016 Å
• c: 11.9661 ± 0.0018 Å
• α: 100.759 ± 0.007°
• β: 99.8 ± 0.007°
• γ: 91.703 ± 0.008°
• Cell volume: 1178.9 ± 0.3 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: 0.1238
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No