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Information card for entry 1554376
Preview
| Coordinates | 1554376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H30 O4 |
|---|---|
| Calculated formula | C24 H30 O4 |
| SMILES | O(C(=O)C1(C(=O)OC)C[C@H]2[C@@H](C1)CC=C(/C2=C/CCCC)c1ccccc1)C.O(C(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)CC=C(/C2=C/CCCC)c1ccccc1)C |
| Title of publication | Rhodium-catalyzed highly diastereoselective intramolecular [4 + 2] cycloaddition of 1,3-disubstituted allene-1,3-dienes |
| Authors of publication | Han, Yulin; Ma, Shengming |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 18 |
| Pages of publication | 2680 |
| a | 8.9632 ± 0.001 Å |
| b | 26.894 ± 0.003 Å |
| c | 9.2793 ± 0.001 Å |
| α | 90° |
| β | 110.151 ± 0.002° |
| γ | 90° |
| Cell volume | 2099.9 ± 0.4 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
1554376.cif |
| 237171 | 2019-11-24 | cif/ Adding structures of 1554374, 1554375, 1554376 via cif-deposit CGI script. |
1554376.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.