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Information card for entry 7223607
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| Coordinates | 7223607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-carboxyethyl-4-[4ethoxy(oxo)acetyl]-1-phenyl-1H-pyrazol |
|---|---|
| Chemical name | 5-carboxyethyl-4-[4ethoxy(oxo)acetyl]-1-phenyl-1H-pyrazol |
| Formula | C16 H16 N2 O5 |
| Calculated formula | C16 H16 N2 O5 |
| SMILES | O(C(=O)c1n(ncc1C(=O)C(=O)OCC)c1ccccc1)CC |
| Title of publication | Theoretical and experimental investigation of the polyeletrophilic β-enamino diketone: straightforward and highly regioselective synthesis of 1,4,5-trisubstituted pyrazoles and pyrazolo[3,4-d]pyridazinones |
| Authors of publication | da Silva, Michael J. V.; Silva, Raí G. M.; Melo, Ulisses Z.; Gonçalves, Davana S.; Back, Davi F.; Moura, Sidnei; Pontes, Rodrigo M.; Basso, Ernani A.; Gauze, Gisele F.; Rosa, Fernanda A. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 290 |
| a | 7.3305 ± 0.0002 Å |
| b | 10.614 ± 0.0003 Å |
| c | 11.3269 ± 0.0003 Å |
| α | 67.359 ± 0.001° |
| β | 80.119 ± 0.001° |
| γ | 81.565 ± 0.001° |
| Cell volume | 798.16 ± 0.04 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223607.cif |
| 171719 | 2015-12-23 | cif/ Adding structures of 7223607 via cif-deposit CGI script. |
7223607.cif |
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Users of the data should acknowledge the original authors of the
structural data.