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Information card for entry 4033883
Preview
| Coordinates | 4033883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 Cl N2 O2 |
|---|---|
| Calculated formula | C18 H13 Cl N2 O2 |
| SMILES | Clc1ccc(C(C#N)c2c(noc2OC)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 | 9.214 ± 0.0002 Å |
| b | 9.26 ± 0.0001 Å |
| c | 9.6732 ± 0.0002 Å |
| α | 109.196 ± 0.002° |
| β | 95.169 ± 0.002° |
| γ | 96.044 ± 0.001° |
| Cell volume | 768.25 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
4033883.cif |
| 222456 | 2019-11-04 | cif/ Adding structures of 4033883 via cif-deposit CGI script. |
4033883.cif |
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Users of the data should acknowledge the original authors of the
structural data.