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Information card for entry 7154998
Preview
| Coordinates | 7154998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H26 O5 |
|---|---|
| Calculated formula | C20 H26 O5 |
| SMILES | O=C1C[C@H]2C(CCC[C@@]2(C2=C1[C@@H](OC2=O)[C@@]1(C[C@@H]1C)C(=O)O)C)(C)C |
| Title of publication | Abietane diterpenoids from Caryopteris incana (Thunb.) Miq. |
| Authors of publication | Zhao, Sen-Miao; Chou, Gui-Xin; Yang, Qing-Shan; Wang, Wei; Zhou, Jian-Li |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 3510 - 3520 |
| a | 11.9342 ± 0.0011 Å |
| b | 12.3874 ± 0.0011 Å |
| c | 13.3401 ± 0.0013 Å |
| α | 106.111 ± 0.005° |
| β | 92.693 ± 0.005° |
| γ | 95.261 ± 0.006° |
| Cell volume | 1881.3 ± 0.3 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 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 | 0.0838 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.177 |
| Weighted residual factors for all reflections included in the refinement | 0.203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154998.cif |
| 181802 | 2016-04-05 | cif/ Updating files of 7154996, 7154997, 7154998 Original log message: Adding full bibliography for 7154996--7154998.cif. |
7154998.cif |
| 177034 | 2016-02-27 | cif/ Adding structures of 7154996, 7154997, 7154998 via cif-deposit CGI script. |
7154998.cif |
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Users of the data should acknowledge the original authors of the
structural data.