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Information card for entry 1556568
Preview
| Coordinates | 1556568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H34 O6 |
|---|---|
| Calculated formula | C20 H34 O6 |
| SMILES | O[C@]12[C@H](O)C[C@]34[C@H]([C@@](O)(C)[C@H]1C[C@H](O)C2(C)C)CC[C@@](O)([C@@](O)(C)C4)C3 |
| Title of publication | Antinociceptive Grayanane Diterpenoids from the Leaves of <i>Pieris japonica</i>. |
| Authors of publication | Zheng, Guijuan; Zhou, Junfei; Huang, Lang; Zhang, Hao; Sun, Na; Zhang, Hanqi; Jin, Pengfei; Yue, Mingbo; Meng, Lingkui; Yao, Guangmin |
| Journal of publication | Journal of natural products |
| Year of publication | 2019 |
| Journal volume | 82 |
| Journal issue | 12 |
| Pages of publication | 3330 - 3339 |
| a | 12.7615 ± 0.0001 Å |
| b | 23.2559 ± 0.0002 Å |
| c | 12.8688 ± 0.0001 Å |
| α | 90° |
| β | 90.966 ± 0.001° |
| γ | 90° |
| Cell volume | 3818.66 ± 0.05 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 | 0.0336 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
1556568.cif |
| 275856 | 2022-06-07 | cif/1: Fixing Z values and formulae |
1556568.cif |
| 246571 | 2020-01-04 | cif/ Updating files of 1556567, 1556568, 1556569, 1556570, 1556571, 1556572 Original log message: Adding full bibliography for 1556567--1556572.cif. |
1556568.cif |
| 245128 | 2019-12-14 | cif/ Adding structures of 1556568 via cif-deposit CGI script. |
1556568.cif |
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Users of the data should acknowledge the original authors of the
structural data.