Information card for entry 1569788

Structure parameters

• Chemical name: (<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralone
• Formula: C12 H11 F3 O2
• Calculated formula: C12 H11 F3 O2
• SMILES: FC(F)(F)[C@@H](O)[C@H]1C(=O)c2c(cccc2)CC1
• Title of publication: (<i>S</i>)-2-[(<i>S</i>)-2,2,2-Tri-fluoro-1-hy-droxy-eth-yl]-1-tetra-lone.
• Authors of publication: Motaln, Klemen; Cotman, Andrej Emanuel; Lozinšek, Matic
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x221209
• a: 8.23147 ± 0.00011 Å
• b: 7.16385 ± 0.00009 Å
• c: 9.24494 ± 0.00014 Å
• α: 90°
• β: 97.8459 ± 0.0013°
• γ: 90°
• Cell volume: 540.062 ± 0.013 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No