Information card for entry 1568673

Structure parameters

• Common name: (1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
• Chemical name: (1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-ol
• Formula: C12 H13 F3 O2
• Calculated formula: C12 H13 F3 O2
• SMILES: FC(F)(F)[C@@H](O)[C@@H]1[C@H](O)c2c(CC1)cccc2
• Title of publication: (1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
• Authors of publication: Radan, Kristian; Cotman, Andrej Emanuel; Lozinšek, Matic
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 3
• Pages of publication: x230217
• a: 7.75558 ± 0.0001 Å
• b: 9.02843 ± 0.0001 Å
• c: 15.5656 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.91 ± 0.02 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No