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Information card for entry 1553207
Preview
| Coordinates | 1553207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H29 Cl O6 |
|---|---|
| Calculated formula | C36 H29 Cl O6 |
| SMILES | C1(=O)[C@H]2[C@@H](C(C[C@H]2C=C(c2ccccc2)O1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1ccc(cc1)Cl |
| Title of publication | Rapid access to bicyclic δ-lactones via carbene-catalyzed activation and cascade reaction of unsaturated carboxylic esters |
| Authors of publication | Fu, Zhenqian; Wu, Xingxing; Chi, Yonggui Robin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 145 |
| a | 6.2154 ± 0.0003 Å |
| b | 20.2473 ± 0.0013 Å |
| c | 22.9882 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2893 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1553207.cif |
| 233699 | 2019-11-23 | cif/ Adding structures of 1553207 via cif-deposit CGI script. |
1553207.cif |
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Users of the data should acknowledge the original authors of the
structural data.