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Information card for entry 1552687
Preview
| Coordinates | 1552687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H32 O4 |
|---|---|
| Calculated formula | C20 H32 O4 |
| SMILES | O[C@@H]1C[C@@]23[C@H](C(=C)[C@H]4[C@@]1(O)C(C)([C@H](O)C4)C)CC[C@H](C3)[C@](O)(C2)C |
| Title of publication | Grayanane Diterpenoids from the Leaves of <i>Rhododendron auriculatum</i> and Their Analgesic Activities. |
| Authors of publication | Sun, Na; Zheng, Guijuan; He, Meijun; Feng, Yuanyuan; Liu, Junjun; Wang, Meicheng; Zhang, Hanqi; Zhou, Junfei; Yao, Guangmin |
| Journal of publication | Journal of natural products |
| Year of publication | 2019 |
| Journal volume | 82 |
| Journal issue | 7 |
| Pages of publication | 1849 - 1860 |
| a | 7.18422 ± 0.00008 Å |
| b | 9.88369 ± 0.0001 Å |
| c | 24.9753 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1773.41 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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 |
|---|---|---|---|
| 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. |
1552687.cif |
| 222212 | 2019-11-04 | cif/ Adding structures of 1552687 via cif-deposit CGI script. |
1552687.cif |
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Users of the data should acknowledge the original authors of the
structural data.