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Information card for entry 1555057
Preview
| Coordinates | 1555057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 O11 |
|---|---|
| Calculated formula | C21 H22 O11 |
| SMILES | O1[C@@]2(OC)Cc3c(c(oc3)C)C(=O)[C@@]2(Oc2c1c(OC)cc1C(=O)O[C@](O)(c21)C)O.OC |
| Title of publication | Canescones A–E: aromatic polyketide dimers with PTP1B inhibitory activity from Penicillium canescens |
| Authors of publication | Zang, Yi; Gong, Yi-Hua; Li, Xu-Wen; Li, Xiao-Nian; Liu, Jun-Jun; Chen, Chun-Mei; Zhou, Yuan; Gu, Liang-Hu; Luo, Zeng-Wei; Wang, Jian-Ping; Sun, Wei-Guang; Zhu, Hu-Cheng; Zhang, Yong-Hui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3274 |
| a | 8.2302 ± 0.0004 Å |
| b | 14.4554 ± 0.0006 Å |
| c | 16.2394 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1932.01 ± 0.15 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555057.cif |
| 238298 | 2019-11-24 | cif/ Adding structures of 1555054, 1555055, 1555056, 1555057, 1555058 via cif-deposit CGI script. |
1555057.cif |
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Users of the data should acknowledge the original authors of the
structural data.