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Information card for entry 1557518
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| Coordinates | 1557518.cif |
|---|---|
| Structure factors | 1557518.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 12-Ethyl-6a,10a-dihydro-5<i>H</i>-6-oxachrysene |
|---|---|
| Formula | C19 H16 O |
| Calculated formula | C19 H16 O |
| SMILES | O1Cc2c(c3ccccc13)cc(c1c2cccc1)CC |
| Title of publication | 12-Ethyl-6a,10a-dihydro-5<i>H</i>-6-oxachrysene |
| Authors of publication | Lough, Alan J.; Pounder, Austin; Tam, William |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | x200286 |
| a | 9.4802 ± 0.0003 Å |
| b | 14.9824 ± 0.0007 Å |
| c | 18.6565 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2649.9 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557518.cif 1557518.hkl |
| 249120 | 2020-03-06 | cif/ hkl/ Adding structures of 1557518 via cif-deposit CGI script. |
1557518.cif 1557518.hkl |
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Users of the data should acknowledge the original authors of the
structural data.