Information card for entry 1556199

Structure parameters

• Formula: C14 H14 F3 N O5
• Calculated formula: C14 H14 F3 N O5
• SMILES: [C@H]1([C@H]([C@@H](C(=O)OC)ON1c1ccccc1)C(=O)OC)C(F)(F)F.[C@@H]1([C@@H]([C@H](C(=O)OC)ON1c1ccccc1)C(=O)OC)C(F)(F)F
• Title of publication: Synthesis of trifluoromethylated isoxazolidines: 1,3-dipolar cycloaddition of nitrosoarenes, (trifluoromethyl)diazomethane, and alkenes.
• Authors of publication: Molander, Gary A.; Cavalcanti, Livia N.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 3166 - 3169
• a: 9.0022 ± 0.0005 Å
• b: 12.1545 ± 0.0007 Å
• c: 13.6525 ± 0.0008 Å
• α: 90°
• β: 101.948 ± 0.002°
• γ: 90°
• Cell volume: 1461.46 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No