Information card for entry 7122089

Structure parameters

• Chemical name: (2R*,3R*,4R*)-N-benzyl-6-oxo-2-{(S*)-1-phenylethyl}-4-(trifluoromethyl)tetrahydro-2H-pyran-3- carboxamide
• Formula: C22 H22 F3 N O3
• Calculated formula: C22 H22 F3 N O3
• 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: 10.8871 ± 0.0006 Å
• b: 9.3186 ± 0.0005 Å
• c: 19.1257 ± 0.0011 Å
• α: 90°
• β: 101.892 ± 0.006°
• γ: 90°
• Cell volume: 1898.71 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0438
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No