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Information card for entry 1531795
Preview
| Coordinates | 1531795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 O9 |
|---|---|
| Calculated formula | C22 H26 O9 |
| SMILES | O[C@H]1[C@]2(Oc3c(c(=O)oc(c3C)C)C(=O)[C@@H]2[C@H]([C@]2(O)CC(=O)C(C)(C(=O)[C@@]12O)C)C)C |
| Title of publication | Aspertetranones A-D, Putative Meroterpenoids from the Marine Algal-Associated Fungus Aspergillus sp. ZL0-1b14. |
| Authors of publication | Wang, Yuezhou; Qi, Shuang; Zhan, Ying; Zhang, Nanwen; Wu, An-An; Gui, Fu; Guo, Kai; Yang, Yanru; Cao, Shugeng; Hu, Zhiyu; Zheng, Zhonghui; Song, Siyang; Xu, Qingyan; Shen, Yuemao; Deng, Xianming |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 10 |
| Pages of publication | 2405 - 2410 |
| a | 6.58475 ± 0.00012 Å |
| b | 12.3394 ± 0.0002 Å |
| c | 13.1873 ± 0.0003 Å |
| α | 90° |
| β | 101.317 ± 0.0018° |
| γ | 90° |
| Cell volume | 1050.66 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0252 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1531795.cif |
| 170087 | 2015-11-06 | cif/ Updating files of 1531795 Original log message: Adding full bibliography for 1531795.cif. |
1531795.cif |
| 157363 | 2015-09-18 | cif/ Adding structures of 1531795 via cif-deposit CGI script. |
1531795.cif |
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Users of the data should acknowledge the original authors of the
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