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Information card for entry 1546234
Preview
| Coordinates | 1546234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 N4 O5 |
|---|---|
| Calculated formula | C22 H20 N4 O5 |
| SMILES | O1c2ccccc2C(=N\Nc2c(N(=O)=O)cc(N(=O)=O)cc2)/[C@@]21C1=CCCC[C@@]1(C2)C.O1c2ccccc2C(=N\Nc2c(N(=O)=O)cc(N(=O)=O)cc2)/[C@]21C1=CCCC[C@]1(C2)C |
| Title of publication | Synthetic Study of Phainanoids. Highly Diastereoselective Construction of the 4,5-Spirocycle via Palladium-Catalyzed Intramolecular Alkenylation. |
| Authors of publication | Xie, Jiaxin; Wang, Jianchun; Dong, Guangbin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 11 |
| Pages of publication | 3017 - 3020 |
| a | 7.3583 ± 0.0003 Å |
| b | 8.6653 ± 0.0003 Å |
| c | 15.7812 ± 0.0005 Å |
| α | 94.049 ± 0.003° |
| β | 95.948 ± 0.003° |
| γ | 105.631 ± 0.003° |
| Cell volume | 958.7 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
1546234.cif |
| 197379 | 2017-06-05 | cif/ Adding structures of 1546234 via cif-deposit CGI script. |
1546234.cif |
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structural data.