Information card for entry 7155386

Structure parameters

• Formula: C22 H23 F3 O4
• Calculated formula: C22 H23 F3 O4
• SMILES: FC(F)(F)[C@]1(O[C@@H](CC(=O)OC)C[C@H](O1)CCc1ccccc1)c1ccccc1.FC(F)(F)[C@@]1(O[C@H](CC(=O)OC)C[C@@H](O1)CCc1ccccc1)c1ccccc1
• Title of publication: Diastereoselective synthesis of trifluoromethylated 1,3-dioxanes by intramolecular oxa-Michael reaction.
• Authors of publication: Becerra-Figueroa, Liliana; Brun, Elodie; Mathieson, Michael; Farrugia, Louis J.; Wilson, Claire; Prunet, Joëlle; Gamba-Sánchez, Diego
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 301 - 305
• a: 8.8528 ± 0.0007 Å
• b: 10.3504 ± 0.0008 Å
• c: 14.1556 ± 0.0011 Å
• α: 91.588 ± 0.005°
• β: 107.369 ± 0.004°
• γ: 115.303 ± 0.013°
• Cell volume: 1100.9 ± 0.2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No