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Information card for entry 1540692
Preview
| Coordinates | 1540692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N O4 |
|---|---|
| Calculated formula | C12 H13 N O4 |
| SMILES | o1c([C@@H]2[C@@H](N(=O)=O)CC(=C(C2)C)C=O)ccc1 |
| Title of publication | Asymmetric α,γ-Regioselective [3 + 3] Formal Cycloadditions of α,β-Unsaturated Aldehydes via Cascade Dienamine-Dienamine Catalysis. |
| Authors of publication | Xiao, Wei; Yin, Xiang; Zhou, Zhi; Du, Wei; Chen, Ying-Chun |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 1 |
| Pages of publication | 116 - 119 |
| a | 7.72422 ± 0.0001 Å |
| b | 8.94615 ± 0.00012 Å |
| c | 17.2197 ± 0.0002 Å |
| α | 90° |
| β | 101.049 ± 0.0013° |
| γ | 90° |
| Cell volume | 1167.86 ± 0.03 Å3 |
| Cell temperature | 288.94 ± 0.1 K |
| Ambient diffraction temperature | 288.94 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540692.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1540692.cif |
| 175823 | 2016-02-04 | cif/ Updating files of 1540692 Original log message: Adding full bibliography for 1540692.cif. |
1540692.cif |
| 171524 | 2015-12-15 | cif/ Adding structures of 1540692 via cif-deposit CGI script. |
1540692.cif |
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Users of the data should acknowledge the original authors of the
structural data.