Information card for entry 4106650

Structure parameters

• Formula: C20 H23 N3 O7
• Calculated formula: C20 H23 N3 O7
• SMILES: O=C1N2N(CC1)[C@H]([C@@H](C(=C2C)C(=O)OCC)C(=O)OCC)c1ccc(N(=O)=O)cc1.O=C1N2N(CC1)[C@@H]([C@H](C(=C2C)C(=O)OCC)C(=O)OCC)c1ccc(N(=O)=O)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: 10.019 ± 0.002 Å
• b: 11.019 ± 0.002 Å
• c: 12.228 ± 0.002 Å
• α: 82.353 ± 0.017°
• β: 80.257 ± 0.015°
• γ: 67.002 ± 0.011°
• Cell volume: 1221.4 ± 0.4 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: 0.0845
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No