Information card for entry 7216940

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: O=C1N(C(=O)[C@@H]2ON([C@@H](c3ccccc3)[C@H]12)C)C.O=C1N(C(=O)[C@H]2ON([C@H](c3ccccc3)[C@@H]12)C)C
• Title of publication: Simultaneous double 1,3-dipolar cycloaddition reactions involving bisnitrones or bisdipolarophiles. 1H NMR investigation of the conformational preferences of N-methyl- and N-phenyl-isoxazolidines
• Authors of publication: Heaney, Frances; Rooney, Oliver; Cunningham, Desmond; McArdle, Patrick
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 373
• a: 11.858 ± 0.002 Å
• b: 7.7841 ± 0.0011 Å
• c: 13.366 ± 0.0011 Å
• α: 90 ± 0.009°
• β: 97.595 ± 0.011°
• γ: 90 ± 0.013°
• Cell volume: 1222.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No