Information card for entry 7122086

Structure parameters

• Chemical name: (2S*,3R*,4R*)-N-Benzyl-2-(tert-butyl)-tetrahydro-6-oxo-4-(trifluoromethyl)-2H-pyran-3-carboxamide
• Formula: C18 H22 F3 N O3
• Calculated formula: C18 H22 F3 N O3
• SMILES: O1[C@H]([C@H]([C@H](CC1=O)C(F)(F)F)C(=O)NCc1ccccc1)C(C)(C)C.O1[C@@H]([C@@H]([C@@H](CC1=O)C(F)(F)F)C(=O)NCc1ccccc1)C(C)(C)C
• Title of publication: Stereoselective aldol reactions using pseudo C₂ symmetric 1-benzyl-4-(trifluoromethyl)piperidine-2,6-dione.
• Authors of publication: Inoue, Yuta; Hatayama, Takahiro; Kawasaki-Takasuka, Tomoko; Agou, Tomohiro; Kubota, Toshio; Yamazaki, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 71
• Pages of publication: 9913 - 9916
• a: 11.0908 ± 0.0007 Å
• b: 9.261 ± 0.0006 Å
• c: 16.8687 ± 0.0012 Å
• α: 90°
• β: 94.711 ± 0.007°
• γ: 90°
• Cell volume: 1726.8 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No