Information card for entry 1519289

Structure parameters

• Formula: C15 H17 F3 O3
• Calculated formula: C15 H17 F3 O3
• SMILES: FC(F)(F)C(=O)[C@@H]1CCCO[C@@H]1Cc1ccc(OC)cc1.FC(F)(F)C(=O)[C@H]1CCCO[C@H]1Cc1ccc(OC)cc1
• Title of publication: cis-2,2,2,-Trifluoro-1-(2-(p-methoxybenzyl)-tetrahydro-2H-pyran-3-yl)-1- ethanone
• 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: 2000
• Pages of publication: 79
• a: 20.426 ± 0.004 Å
• b: 5.5841 ± 0.0011 Å
• c: 25.536 ± 0.005 Å
• α: 90°
• β: 93.05 ± 0.03°
• γ: 90°
• Cell volume: 2908.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No