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Information card for entry 7154997
Preview
| Coordinates | 7154997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 O4 |
|---|---|
| Calculated formula | C19 H26 O4 |
| SMILES | O=C1C[C@H]2C(CCC[C@@]2(C2=C1[C@]1(OC2=O)O[C@@H](CC1)C)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 | 9.7007 ± 0.0002 Å |
| b | 6.2228 ± 0.0001 Å |
| c | 13.9225 ± 0.0003 Å |
| α | 90° |
| β | 101.87 ± 0.001° |
| γ | 90° |
| Cell volume | 822.47 ± 0.03 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.2171 |
| Weighted residual factors for all reflections included in the refinement | 0.219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| 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. |
7154997.cif |
| 181802 | 2016-04-05 | cif/ Updating files of 7154996, 7154997, 7154998 Original log message: Adding full bibliography for 7154996--7154998.cif. |
7154997.cif |
| 177034 | 2016-02-27 | cif/ Adding structures of 7154996, 7154997, 7154998 via cif-deposit CGI script. |
7154997.cif |
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Users of the data should acknowledge the original authors of the
structural data.