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Information card for entry 2242230
Preview
| Coordinates | 2242230.cif |
|---|---|
| Structure factors | 2242230.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,3-Diethyl-5,12-dihydroxynaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione |
|---|---|
| Chemical name | 2,3-Diethyl-5,12-dihydroxynaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione |
| Formula | C20 H16 N2 O4 |
| Calculated formula | C20 H16 N2 O4 |
| SMILES | Oc1c2nc(c(nc2c(O)c2c1C(=O)c1ccccc1C2=O)CC)CC |
| Title of publication | Crystal structures of two 2,3-diethylnaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione derivatives |
| Authors of publication | Forsyth, Craig M.; Francis, Craig L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1125 - 1129 |
| a | 28.2529 ± 0.0011 Å |
| b | 28.2529 ± 0.0011 Å |
| c | 4.2504 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3392.8 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 85 |
| Hermann-Mauguin space group symbol | P 4/n |
| Hall space group symbol | -P 4a |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242230.cif 2242230.hkl |
| 199195 | 2017-07-25 | cif/ hkl/ Adding structures of 2242230, 2242231 via cif-deposit CGI script. |
2242230.cif 2242230.hkl |
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Users of the data should acknowledge the original authors of the
structural data.