Information card for entry 1554882

Structure parameters

• Formula: C14 H13 F3 O5
• Calculated formula: C14 H13 F3 O5
• SMILES: FC(F)(F)[C@]1(Oc2cccc3CCO[C@H](c23)[C@@H]1C(=O)OC)O.FC(F)(F)[C@@]1(Oc2cccc3CCO[C@@H](c23)[C@H]1C(=O)OC)O
• Title of publication: Copper-catalyzed highly diastereoselective cross-dehydrogenative coupling between 8-hydroxyisochromanes and 1,3-dicarbonyl compounds
• Authors of publication: Zhang, Zhen; Tu, Yong-Qiang; Zhang, Xiao-Ming; Zhang, Fu-Min; Wang, Shao-Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2275
• a: 6.4241 ± 0.0006 Å
• b: 10.1906 ± 0.0011 Å
• c: 11.3167 ± 0.0014 Å
• α: 68.951 ± 0.011°
• β: 83.144 ± 0.009°
• γ: 83.818 ± 0.008°
• Cell volume: 684.79 ± 0.14 ų
• Cell temperature: 294.9 ± 0.7 K
• Ambient diffraction temperature: 294.9 ± 0.7 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: 0.0494
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No