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Information card for entry 4036476
Preview
| Coordinates | 4036476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Diethyl 2-[(3-methylphenylamino)methylene]malonate |
|---|---|
| Formula | C15 H19 N O4 |
| Calculated formula | C15 H19 N O4 |
| SMILES | O=C(OCC)C(=CNc1cccc(c1)C)C(=O)OCC |
| Title of publication | Quinolone-Hydroxyquinoline Tautomerism in Quinolone 3-Esters. Preserving the 4-Oxoquinoline Structure To Retain Antimalarial Activity. |
| Authors of publication | Horta, Pedro; Kuş, Nihal; Henriques, Marta Sofia C.; Paixão, José A; Coelho, Lis; Nogueira, Fátima; O'Neill, Paul M; Fausto, Rui; Cristiano, Maria Lurdes Santos |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12244 - 12257 |
| a | 7.1677 ± 0.0009 Å |
| b | 8.7831 ± 0.001 Å |
| c | 12.2082 ± 0.0014 Å |
| α | 83.465 ± 0.006° |
| β | 74.368 ± 0.006° |
| γ | 85.537 ± 0.007° |
| Cell volume | 734.43 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1114 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.1864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| 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. |
4036476.cif |
| 234745 | 2019-11-23 | cif/ Adding structures of 4036476 via cif-deposit CGI script. |
4036476.cif |
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Users of the data should acknowledge the original authors of the
structural data.