Information card for entry 1540582

Structure parameters

• Chemical name: (2-hydroxy-6-(2-(pyridin-2-yl)phenyl)cyclohexyl)(4-(trifluoromethyl)phenyl)methanone
• Formula: C26.75 H24 F3 N O2
• Calculated formula: C26.75 H24 F3 N O2
• SMILES: FC(F)(F)c1ccc(C(=O)[C@@H]2[C@H](O)CCC[C@H]2c2ccccc2c2ncccc2)cc1.FC(F)(F)c1ccc(C(=O)[C@H]2[C@@H](O)CCC[C@@H]2c2ccccc2c2ncccc2)cc1.Cc1ccccc1
• Title of publication: Rh(III)-Catalyzed Diastereoselective C-H Bond Addition/Cyclization Cascade of Enone Tethered Aldehydes.
• Authors of publication: Boerth, Jeffrey A.; Ellman, Jonathan A.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1474 - 1479
• a: 9.6325 ± 0.0002 Å
• b: 13.413 ± 0.0003 Å
• c: 18.8693 ± 0.0013 Å
• α: 96.651 ± 0.007°
• β: 91.573 ± 0.007°
• γ: 109.521 ± 0.008°
• Cell volume: 2276.6 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No