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Information card for entry 7242328
Preview
| Coordinates | 7242328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 Br O4 |
|---|---|
| Calculated formula | C16 H15 Br O4 |
| SMILES | Brc1ccc(cc1)c1c(c(c(c(=O)o1)C)C)C(=O)OCC |
| Title of publication | A formal [3 + 3] cycloaddition of allenyl imide and activated ketones for the synthesis of tetrasubstituted 2-pyrones |
| Authors of publication | Wang, Yu-Hao; Zhang, De-Hua; Cao, Ze-Hun; Li, Wang-Lai; Huang, Yi-Yong |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 15 |
| Pages of publication | 8867 - 8870 |
| a | 7.9474 ± 0.0012 Å |
| b | 17.258 ± 0.003 Å |
| c | 21.615 ± 0.003 Å |
| α | 86.131 ± 0.002° |
| β | 89.164 ± 0.002° |
| γ | 89.851 ± 0.002° |
| Cell volume | 2957.6 ± 0.8 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1649 |
| Residual factor for significantly intense reflections | 0.122 |
| Weighted residual factors for significantly intense reflections | 0.2111 |
| Weighted residual factors for all reflections included in the refinement | 0.2308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262293 (current) | 2021-02-27 | cif/ Adding structures of 7242328 via cif-deposit CGI script. |
7242328.cif |
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Users of the data should acknowledge the original authors of the
structural data.