Information card for entry 4028985

Structure parameters

• Formula: C18 H13 F3 O2
• Calculated formula: C18 H13 F3 O2
• SMILES: FC(F)(F)[C@]1(OC(=O)[C@@H]1/C=C/c1ccccc1)c1ccccc1.FC(F)(F)[C@@]1(OC(=O)[C@H]1/C=C/c1ccccc1)c1ccccc1
• Title of publication: Isothiourea-mediated asymmetric functionalization of 3-alkenoic acids.
• Authors of publication: Morrill, Louis C.; Smith, Samuel M.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1640 - 1655
• a: 14.802 ± 0.006 Å
• b: 5.944 ± 0.003 Å
• c: 17.408 ± 0.007 Å
• α: 90°
• β: 97.367 ± 0.011°
• γ: 90°
• Cell volume: 1519 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No