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Information card for entry 1554258
Preview
| Coordinates | 1554258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H28 O4 |
|---|---|
| Calculated formula | C21 H28 O4 |
| SMILES | O=C(c1c(O)cc(OC)c2c1O[C@@]1(C=C[C@H](C[C@H]21)C(C)C)C)C(C)C |
| Title of publication | Asymmetric total syntheses of callistrilones B, G and J |
| Authors of publication | Hu, Li-Jun; Cheng, Min-Jing; Cao, Jia-Qing; Zhong, Li-Ping; Hu, Ya-Jian; Wang, Ying; Wang, Lei; Ye, Wen-Cai; Li, Chuang-Chuang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 1506 |
| a | 8.8203 ± 0.0001 Å |
| b | 9.95 ± 0.0002 Å |
| c | 11.3663 ± 0.0002 Å |
| α | 90° |
| β | 104.882 ± 0.002° |
| γ | 90° |
| Cell volume | 964.07 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554258.cif |
| 237073 | 2019-11-24 | cif/ Adding structures of 1554258 via cif-deposit CGI script. |
1554258.cif |
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Users of the data should acknowledge the original authors of the
structural data.