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Information card for entry 1548513
Preview
| Coordinates | 1548513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 O5 |
|---|---|
| Calculated formula | C22 H30 O5 |
| SMILES | O(c1cc(O)c(C(=O)[C@@H](C)CC)c2O[C@@]3([C@@H]([C@H](C[C@@H]3c12)C(C)C)C=O)C)C |
| Title of publication | Rearranged Phloroglucinol-Monoterpenoid Adducts from Callistemon rigidus |
| Authors of publication | Cao, Jia-Qing; Tian, Hai-Yan; Li, Man-Mei; Zhang, Wei; Wang, Ying; Wang, Lei; Ye, Wen-Cai |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2017 |
| a | 9.3123 ± 0.0002 Å |
| b | 11.7835 ± 0.0002 Å |
| c | 11.8236 ± 0.0002 Å |
| α | 117.449 ± 0.002° |
| β | 110.752 ± 0.002° |
| γ | 94.972 ± 0.002° |
| Cell volume | 1026.64 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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 |
|---|---|---|---|
| 204420 (current) | 2017-12-21 | cif/ Adding structures of 1548513 via cif-deposit CGI script. |
1548513.cif |
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Users of the data should acknowledge the original authors of the
structural data.