Information card for entry 4106651

Structure parameters

• Formula: C20 H23 N3 O7
• Calculated formula: C20 H23 N3 O7
• SMILES: O=N(=O)c1ccc(cc1)[C@@H]1N2N(C(=O)CC2)CC=C([C@H]1C(=O)OCC)C(=O)OCC.O=N(=O)c1ccc(cc1)[C@H]1N2N(C(=O)CC2)CC=C([C@@H]1C(=O)OCC)C(=O)OCC
• 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: 11.759 ± 0.002 Å
• b: 23.045 ± 0.004 Å
• c: 7.7057 ± 0.0014 Å
• α: 90°
• β: 107.406 ± 0.002°
• γ: 90°
• Cell volume: 1992.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No