Information card for entry 1555577

Structure parameters

• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: O(N1[C@@H](C(=O)c2ccccc2)[C@H](C)C1=O)Cc1ccccc1.O(N1[C@H](C(=O)c2ccccc2)[C@@H](C)C1=O)Cc1ccccc1
• Title of publication: [3 + 1]- and [3 + 2]-Cycloadditions of Azaoxyallyl Cations and Sulfur Ylides.
• Authors of publication: Li, Chao; Jiang, Kun; Ouyang, Qin; Liu, Tian-Yu; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2738 - 2741
• a: 9.2442 ± 0.001 Å
• b: 9.4365 ± 0.001 Å
• c: 10.1285 ± 0.0011 Å
• α: 109.029 ± 0.01°
• β: 92.163 ± 0.009°
• γ: 110.061 ± 0.01°
• Cell volume: 773.37 ± 0.17 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No