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Information card for entry 1555058
Preview
| Coordinates | 1555058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O9 |
|---|---|
| Calculated formula | C22 H23 N O9 |
| SMILES | O1c2c(OC)cc3c(c2O[C@]2(O)[C@]1(OC)Cc1c(C2=O)c(oc1)C)[C@@H](N(C3=O)CCO)C.O1c2c(OC)cc3c(c2O[C@@]2(O)[C@@]1(OC)Cc1c(C2=O)c(oc1)C)[C@H](N(C3=O)CCO)C |
| 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 | 8.26703 ± 0.00005 Å |
| b | 13.79202 ± 0.00008 Å |
| c | 17.73644 ± 0.0001 Å |
| α | 90° |
| β | 102.392 ± 0.0006° |
| γ | 90° |
| Cell volume | 1975.18 ± 0.02 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
1555058.cif |
| 238298 | 2019-11-24 | cif/ Adding structures of 1555054, 1555055, 1555056, 1555057, 1555058 via cif-deposit CGI script. |
1555058.cif |
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Users of the data should acknowledge the original authors of the
structural data.