Information card for entry 4021540

Structure parameters

• Chemical name: (2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'- trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluoro-3- methylbutan-2-ol
• Formula: C23 H34 F3 N O2
• Calculated formula: C23 H34 F3 N O2
• SMILES: O1[C@H]2[C@H](C(N([C@@H]1[C@@](O)(C(C)C)C(F)(F)F)Cc1ccccc1)(C)C)CC[C@H](C2)C
• 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: 10.061 ± 0.003 Å
• b: 12.495 ± 0.003 Å
• c: 18.164 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2283.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No