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Information card for entry 4106652
Preview
Coordinates | 4106652.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H17 N3 O5 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4106652.html
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Users of the data should acknowledge the original authors of the
structural data.