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Information card for entry 7118503
Preview
| Coordinates | 7118503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3-phenyl-2H-pyran-5-carboxylate |
|---|---|
| Chemical name | wjp2014-7-4-OCH3 |
| Formula | C22 H20 O5 |
| Calculated formula | C22 H20 O5 |
| SMILES | O=c1oc(c(c(c1c1ccccc1)c1ccc(OC)cc1)C(=O)OCC)C |
| Title of publication | Rhodium-catalyzed tunable oxidative cyclization toward the selective synthesis of α-pyrones and furans. |
| Authors of publication | Wu, Jiaping; Wang, Dongxu; Wan, Yanjun; Ma, Cheng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 8 |
| Pages of publication | 1661 - 1664 |
| a | 10.9313 ± 0.0006 Å |
| b | 18.7544 ± 0.0011 Å |
| c | 9.2937 ± 0.0007 Å |
| α | 90° |
| β | 105.181 ± 0.006° |
| γ | 90° |
| Cell volume | 1838.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118503.cif |
| 174637 | 2016-01-21 | cif/ Adding structures of 7118502, 7118503, 7118504 via cif-deposit CGI script. |
7118503.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.