Information card for entry 4106652

Structure parameters

• Formula: C16 H17 N3 O5
• Calculated formula: C16 H17 N3 O5
• SMILES: O=C1N2N([C@@H]([C@H](C=C2)C(=O)OCC)c2ccc(N(=O)=O)cc2)CC1.O=C1N2N([C@H]([C@@H](C=C2)C(=O)OCC)c2ccc(N(=O)=O)cc2)CC1
• Title of publication: Phosphine-Catalyzed Annulations of Azomethine Imines: Allene-Dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] Pathways
• Authors of publication: Risong Na; Chengfeng Jing; Qihai Xu; Hui Jiang; Xi Wu; Jiayan Shi; Jiangchun Zhong; Min Wang; Diego Benitez; Ekaterina Tkatchouk; William A. Goddard; Hongchao Guo; Ohyun Kwon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13337 - 13348
• a: 8.3908 ± 0.0014 Å
• b: 9.8594 ± 0.0015 Å
• c: 10.8783 ± 0.0017 Å
• α: 65.913 ± 0.008°
• β: 75.686 ± 0.011°
• γ: 75.628 ± 0.011°
• Cell volume: 785 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No