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Information card for entry 2241713
Preview
| Coordinates | 2241713.cif |
|---|---|
| Structure factors | 2241713.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Methyl-<i>N</i>-(3-methoxyphenyl)-2-oxo-2<i>H</i>-chromene-3-carboxamide |
|---|---|
| Formula | C18 H15 N O4 |
| Calculated formula | C18 H15 N O4 |
| SMILES | o1c2c(cc(c1=O)C(=O)Nc1cc(OC)ccc1)cc(cc2)C |
| Title of publication | Crystal structures of three 6-substituted coumarin-3-carboxamide derivatives |
| Authors of publication | Gomes, Lígia R.; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 926 - 932 |
| a | 7.1028 ± 0.0004 Å |
| b | 10.1367 ± 0.0004 Å |
| c | 10.8171 ± 0.0005 Å |
| α | 75.827 ± 0.004° |
| β | 88.318 ± 0.004° |
| γ | 71.271 ± 0.004° |
| Cell volume | 714.1 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241713.cif 2241713.hkl |
| 183351 | 2016-06-11 | cif/ hkl/ Adding structures of 2241712, 2241713, 2241714 via cif-deposit CGI script. |
2241713.cif 2241713.hkl |
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Users of the data should acknowledge the original authors of the
structural data.