Information card for entry 4021539

Structure parameters

• Chemical name: (1S,2'S,4a'S,7'R,8a'R)-1-(3-Benzyl-4',4',7'- trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-2,2,2-trifluoro-1-(4- methoxyphenyl)ethanol.
• Formula: C27 H34 F3 N O3
• Calculated formula: C27 H34 F3 N O3
• SMILES: O1[C@H](N(C([C@H]2[C@H]1C[C@@H](CC2)C)(C)C)Cc1ccccc1)[C@@](C(F)(F)F)(O)c1ccc(cc1)OC
• Title of publication: An Efficient Synthesis of Enantiomerically Enriched Trifluoromethylated 1,2-Diols and 1,2-Amino Alcohols with Quaternary Stereocenters by Diastereoselective Addition of TMSCF~3~ to Chiral 2-Acyl-1,3-perhydrobenzoxazines
• Authors of publication: Rafael Pedrosa; Sonia Sayalero; Martina Vicente; Alicia Maestro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2177 - 2180
• a: 11.602 ± 0.005 Å
• b: 7.431 ± 0.003 Å
• c: 14.741 ± 0.006 Å
• α: 90°
• β: 97.244 ± 0.009°
• γ: 90°
• Cell volume: 1260.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No