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Information card for entry 1547791
Preview
| Coordinates | 1547791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Br N3 O3 |
|---|---|
| Calculated formula | C26 H22 Br N3 O3 |
| SMILES | Brc1c([C@@H]2N3N(C(=O)[C@]2(NC(=O)c2ccccc2)Cc2ccccc2)C(=O)CC3)cccc1 |
| Title of publication | Asymmetric Formal [3 + 2]-Cycloaddition of Azomethine Imines with Azlactones To Synthesize Bicyclic Pyrazolidinones. |
| Authors of publication | Zhang, Qian; Guo, Songsong; Yang, Jian; Yu, Kunru; Feng, Xiaoming; Lin, Lili; Liu, Xiaohua |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 21 |
| Pages of publication | 5826 - 5829 |
| a | 9.3208 ± 0.0004 Å |
| b | 12.8006 ± 0.0006 Å |
| c | 19.003 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2267.28 ± 0.18 Å3 |
| Cell temperature | 290.64 ± 0.1 K |
| Ambient diffraction temperature | 290.64 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1198 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
1547791.cif |
| 202866 | 2017-11-07 | cif/ Updating files of 1547791 Original log message: Adding full bibliography for 1547791.cif. |
1547791.cif |
| 202332 | 2017-10-26 | cif/ Adding structures of 1547791 via cif-deposit CGI script. |
1547791.cif |
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Users of the data should acknowledge the original authors of the
structural data.