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Information card for entry 1518631
Preview
| Coordinates | 1518631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H36 O7 |
|---|---|
| Calculated formula | C26 H36 O7 |
| SMILES | O[C@@]1([C@](C)(/C=C/C2=CC(=O)OC2)[C@@H]2[C@@](C(=CCC2)C)(C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C(C)C)C |
| Title of publication | neo-Clerodane Diterpenoids from Scutellaria barbata with Activity against Epstein-Barr Virus Lytic Replication. |
| Authors of publication | Wu, Taizong; Wang, Qian; Jiang, Cheng; Morris-Natschke, Susan L; Cui, Hui; Wang, Yan; Yan, Yuan; Xu, Jun; Lee, Kuo-Hsiung; Gu, Qiong |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 3 |
| Pages of publication | 500 - 509 |
| a | 9.60332 ± 0.00009 Å |
| b | 9.87431 ± 0.0001 Å |
| c | 26.75 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2536.6 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518631.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518631.cif |
| 134820 | 2015-04-04 | cif/ Updating files of 1518630, 1518631 Original log message: Adding full bibliography for 1518630--1518631.cif. |
1518631.cif |
| 130680 | 2015-02-04 | cif/ Adding structures of 1518631 via cif-deposit CGI script. |
1518631.cif |
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Users of the data should acknowledge the original authors of the
structural data.