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Information card for entry 1547498
Preview
| Coordinates | 1547498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 O5 |
|---|---|
| Calculated formula | C15 H18 O5 |
| SMILES | O1C(=O)C(=C2C[C@H]3[C@@](C=CC(=O)[C@@]3(C[C@]12O)C)(O)C)C |
| Title of publication | Anti-inflammatory Activity of Eudesmane-Type Sesquiterpenoids from Salvia plebeia. |
| Authors of publication | Jang, Hyun-Jae; Lee, Soyoung; Lee, Seung-Jae; Lim, Hyung-Jin; Jung, Kyungsook; Kim, Young Ho; Lee, Seung Woong; Rho, Mun-Chual |
| Journal of publication | Journal of natural products |
| Year of publication | 2017 |
| Journal volume | 80 |
| Journal issue | 10 |
| Pages of publication | 2666 - 2676 |
| a | 9.7788 ± 0.0002 Å |
| b | 9.8113 ± 0.0002 Å |
| c | 13.9226 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1335.77 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547498.cif |
| 202669 | 2017-11-07 | cif/ Updating files of 1547497, 1547498 Original log message: Adding full bibliography for 1547497--1547498.cif. |
1547498.cif |
| 201555 | 2017-10-01 | cif/ Adding structures of 1547498 via cif-deposit CGI script. |
1547498.cif |
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Users of the data should acknowledge the original authors of the
structural data.