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Information card for entry 4106652
Preview
| Coordinates | 4106652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106652.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4106652.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106652.cif |
| 53457 | 2012-04-20 | cif/ Adding structures of 4106652 via cif-deposit CGI script. |
4106652.cif |
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