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Information card for entry 2311516
Preview
| Coordinates | 2311516.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Hydroxy-4-propyloxy-9,10-anthraquinone |
|---|---|
| Formula | C17 H14 O4 |
| Calculated formula | C17 H14 O4 |
| SMILES | c1(ccc(c2C(=O)c3ccccc3C(=O)c12)OCCC)O |
| Title of publication | Crystal structures of 1-hy-droxy-4-prop-yloxy-9,10-anthra-quinone and its acetyl derivative. |
| Authors of publication | Nakagawa, Hidemi; Kitamura, Chitoshi |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1845 - 1849 |
| a | 4.7354 ± 0.0003 Å |
| b | 25.9882 ± 0.0017 Å |
| c | 11.0671 ± 0.0009 Å |
| α | 90° |
| β | 102.268 ± 0.007° |
| γ | 90° |
| Cell volume | 1330.87 ± 0.17 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311516.cif |
| 245951 | 2019-12-25 | cif/ Adding structures of 2311516, 2311517 via cif-deposit CGI script. |
2311516.cif |
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Users of the data should acknowledge the original authors of the
structural data.