Information card for entry 1504877

Structure parameters

• Formula: C22 H23 N O2
• Calculated formula: C22 H23 N O2
• SMILES: O1N(=O)=C([C@H]([C@@H]1/C(=C/C)c1ccccc1)C)/C(=C/C)c1ccccc1.O1N(=O)=C([C@@H]([C@H]1/C(=C/C)c1ccccc1)C)/C(=C/C)c1ccccc1
• Title of publication: Proline as Lewis base catalyst: diastereoselective synthesis of isoxazoline-N-oxide through [3 + 2] cycloaddition.
• Authors of publication: Duan, Haifeng; Sun, Xiaohua; Liao, Wenyan; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 4113 - 4116
• a: 9.7549 ± 0.0007 Å
• b: 15.8328 ± 0.0012 Å
• c: 12.3179 ± 0.0009 Å
• α: 90°
• β: 98.174 ± 0.001°
• γ: 90°
• Cell volume: 1883.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No