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Information card for entry 1547570
Preview
| Coordinates | 1547570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 O3 |
|---|---|
| Calculated formula | C20 H30 O3 |
| SMILES | O1C(=O)C[C@H]2[C@@H]1CC[C@@]1([C@H](CC(=O)[C@H]21)[C@@H](CCC=C(C)C)C)C |
| Title of publication | Total Synthesis of (+)-Aplykurodinone-1. |
| Authors of publication | Xu, Bo; Xun, Wen; Wang, Tingzhong; Qiu, Fayang G. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4861 - 4863 |
| a | 10.1944 ± 0.0002 Å |
| b | 6.53348 ± 0.00013 Å |
| c | 13.5748 ± 0.0003 Å |
| α | 90° |
| β | 95.12 ± 0.002° |
| γ | 90° |
| Cell volume | 900.54 ± 0.03 Å3 |
| Cell temperature | 125 ± 11 K |
| Ambient diffraction temperature | 125 ± 11 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547570.cif |
| 201721 | 2017-10-05 | cif/ Adding structures of 1547570 via cif-deposit CGI script. |
1547570.cif |
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Users of the data should acknowledge the original authors of the
structural data.