Information card for entry 7151257

Structure parameters

• Chemical name: N-(6-ethoxy-3-hydroxy-2-(trifluoromethyl)-tetrahydro-2H-pyran-4-yl)- 2,2,2-trifluoro-N-(1-phenylethyl)acetamide
• Formula: C18 H21 F6 N O4
• Calculated formula: C18 H21 F6 N O4
• SMILES: CCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1
• Title of publication: A stereoselective synthesis of 6,6,6-trifluoro-L-daunosamine and 6,6,6-trifluoro-L-acosamine.
• Authors of publication: Hayman, Colin M.; Larsen, David S.; Simpson, Jim; Bailey, Karl B.; Gill, Gurmit Singh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2794 - 2800
• a: 9.499 ± 0.002 Å
• b: 10.601 ± 0.003 Å
• c: 11.958 ± 0.003 Å
• α: 113.345 ± 0.003°
• β: 98.08 ± 0.003°
• γ: 103.188 ± 0.003°
• Cell volume: 1039.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No