Information card for entry 1519211

Structure parameters

• Formula: C16 H19 F3 O3
• Calculated formula: C16 H19 F3 O3
• SMILES: FC(F)(F)[C@](O)(Cc1ccccc1)C1=CO[C@@H](OCC)CC1.FC(F)(F)[C@@](O)(Cc1ccccc1)C1=CO[C@H](OCC)CC1
• Title of publication: (2SR,2'RS)-1,1,1-Trifluoro-2-(2-ethoxy-3,4-dihydro-2H-pyran-5-yl)-3-phenyl-2- propanol
• Authors of publication: Metwally, R. N.; Salem, E. E. -D. M.; El-Sagheer, A. H.; Mellor, J. M.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1999
• Pages of publication: 76
• a: 8.248 ± 0.0007 Å
• b: 10.7247 ± 0.0009 Å
• c: 19.0148 ± 0.0018 Å
• α: 80.429 ± 0.005°
• β: 88.947 ± 0.005°
• γ: 71.679 ± 0.005°
• Cell volume: 1573.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1592
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No