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Information card for entry 7157124
Preview
| Coordinates | 7157124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H21 Cl N4 O |
|---|---|
| Calculated formula | C28 H21 Cl N4 O |
| Title of publication | Enantio- and diastereoselective synthesis of spiropyrazolones via an organocatalytic [1 + 2 + 3] multicomponent reaction. |
| Authors of publication | Ji, Yan-Ling; Li, He-Ping; Ai, Yue-Yan; Li, Guo; He, Xiang-Hong; Huang, Wei; Huang, Rui-Zhen; Han, Bo |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 41 |
| Pages of publication | 9217 - 9225 |
| a | 7.6734 ± 0.0005 Å |
| b | 11.9044 ± 0.0008 Å |
| c | 27.0141 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2467.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1326 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.1863 |
| Weighted residual factors for all reflections included in the refinement | 0.2507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157124.cif |
| 225072 | 2019-11-08 | cif/ Updating files of 7157123, 7157124 Original log message: Adding full bibliography for 7157123--7157124.cif. |
7157124.cif |
| 218950 | 2019-10-01 | cif/ Adding structures of 7157123, 7157124 via cif-deposit CGI script. |
7157124.cif |
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Users of the data should acknowledge the original authors of the
structural data.