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Information card for entry 4033881
Preview
| Coordinates | 4033881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H20 Cl N3 O3 |
|---|---|
| Calculated formula | C28 H20 Cl N3 O3 |
| SMILES | Clc1ccc(c2c(/N=N/c3c(O)ccc4c3cccc4)[nH]c(c2C(=O)OC)c2ccccc2)cc1 |
| Title of publication | Isoxazole Strategy for the Synthesis of α-Aminopyrrole Derivatives. |
| Authors of publication | Galenko, Ekaterina E.; Linnik, Stanislav A.; Khoroshilova, Olesya V.; Novikov, Mikhail S.; Khlebnikov, Alexander F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 11275 - 11285 |
| a | 25.7343 ± 0.001 Å |
| b | 7.6126 ± 0.0002 Å |
| c | 27.7175 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5430 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1528 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033881.cif |
| 222454 | 2019-11-04 | cif/ Adding structures of 4033881 via cif-deposit CGI script. |
4033881.cif |
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Users of the data should acknowledge the original authors of the
structural data.