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Information card for entry 1553217
Preview
| Coordinates | 1553217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 O5 |
|---|---|
| Calculated formula | C20 H16 O5 |
| SMILES | O1/C(c2c(/C1=C(/c1ccccc1)C(=O)OC)cccc2)=C\C(=O)OC |
| Title of publication | Double carboxylation of o-alkynyl acetophenone with carbon dioxide |
| Authors of publication | Zhang, Wen-Zhen; Yang, Ming-Wang; Yang, Xu-Tong; Shi, Ling-Long; Wang, Hui-Bo; Lu, Xiao-Bing |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 217 |
| a | 7.1154 ± 0.0003 Å |
| b | 11.1585 ± 0.0005 Å |
| c | 11.1645 ± 0.0005 Å |
| α | 107.811 ± 0.003° |
| β | 95.51 ± 0.003° |
| γ | 91.238 ± 0.003° |
| Cell volume | 838.83 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1553217.cif |
| 233711 | 2019-11-23 | cif/ Adding structures of 1553217 via cif-deposit CGI script. |
1553217.cif |
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Users of the data should acknowledge the original authors of the
structural data.