Information card for entry 1504878

Structure parameters

• Formula: C16 H23 N O2
• Calculated formula: C16 H23 N O2
• SMILES: O=N1O[C@H]([C@@H](C=1C1CCCCC=1)C)C1=CCCCC1.O=N1O[C@@H]([C@H](C=1C1CCCCC=1)C)C1=CCCCC1
• 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: 6.4956 ± 0.0005 Å
• b: 18.0854 ± 0.0016 Å
• c: 24.885 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2923.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No