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Information card for entry 2311517
Preview
| Coordinates | 2311517.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Acetyloxy-4-propyloxy-9,10-anthraquinone |
|---|---|
| Formula | C19 H16 O5 |
| Calculated formula | C19 H16 O5 |
| SMILES | O(c1ccc(OCCC)c2C(=O)c3ccccc3C(=O)c12)C(=O)C |
| 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 | 11.773 ± 0.0012 Å |
| b | 15.514 ± 0.002 Å |
| c | 8.9609 ± 0.001 Å |
| α | 90° |
| β | 111.153 ± 0.008° |
| γ | 90° |
| Cell volume | 1526.4 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1579 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| 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. |
2311517.cif |
| 245951 | 2019-12-25 | cif/ Adding structures of 2311516, 2311517 via cif-deposit CGI script. |
2311517.cif |
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Users of the data should acknowledge the original authors of the
structural data.