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Information card for entry 2242260
Preview
| Coordinates | 2242260.cif |
|---|---|
| Structure factors | 2242260.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dienyl)propyl methacrylate |
|---|---|
| Formula | C16 H20 O4 |
| Calculated formula | C16 H20 O4 |
| SMILES | C1(=O)C(=C(C)C(=O)C(=C1CCCOC(=O)C(=C)C)C)C |
| Title of publication | Crystal structures of the polymer precursors 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)propyl methacrylate |
| Authors of publication | Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 658 - 663 |
| a | 4.4096 ± 0.0002 Å |
| b | 11.8425 ± 0.0006 Å |
| c | 28.2511 ± 0.0016 Å |
| α | 90° |
| β | 93.495 ± 0.003° |
| γ | 90° |
| Cell volume | 1472.55 ± 0.13 Å3 |
| Cell temperature | 89 ± 2 K |
| Ambient diffraction temperature | 89 ± 2 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 | 0.0772 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 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. |
2242260.cif 2242260.hkl |
| 199217 | 2017-07-25 | cif/ hkl/ Adding structures of 2242259, 2242260 via cif-deposit CGI script. |
2242260.cif 2242260.hkl |
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Users of the data should acknowledge the original authors of the
structural data.