Information card for entry 1554586

Structure parameters

• Formula: C17 H20 F3 N O3
• Calculated formula: C17 H20 F3 N O3
• SMILES: FC(F)(F)[C@@H]1N(O[C@H](C\1=C/C)C(=O)OC(C)(C)C)c1ccccc1.FC(F)(F)[C@H]1N(O[C@@H](C\1=C/C)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Additive-free regio- and diastereoselective construction of fully-substituted isoxazolidines employing diazo compounds
• Authors of publication: Gupta, Ekta; Zaheer, Mohd Khalid; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1109
• a: 11.431 ± 0.006 Å
• b: 5.931 ± 0.003 Å
• c: 25.849 ± 0.014 Å
• α: 90°
• β: 94.751 ± 0.01°
• γ: 90°
• Cell volume: 1746.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1224
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No