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Information card for entry 4038066
Preview
| Coordinates | 4038066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O6 |
|---|---|
| Calculated formula | C17 H20 O6 |
| SMILES | O[C@H]1[C@@]2(O)C(=CC(=O)[C@]1(O)C)[C@H]1C(=O)[C@@H]([C@H]2O)C=CC=C[C@@H]1C |
| Title of publication | Fungal Polyketides with Three Distinctive Ring Skeletons from the Fungus <i>Penicillium canescens</i> Uncovered by OSMAC and Molecular Networking Strategies. |
| Authors of publication | Zang, Yi; Gong, Yihua; Gong, Jiaojiao; Liu, Junjun; Chen, Chunmei; Gu, Lianghu; Zhou, Yuan; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 7 |
| Pages of publication | 4973 - 4980 |
| a | 8.26368 ± 0.00003 Å |
| b | 7.69518 ± 0.00004 Å |
| c | 12.43341 ± 0.00005 Å |
| α | 90° |
| β | 95.7545 ± 0.0004° |
| γ | 90° |
| Cell volume | 786.662 ± 0.006 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038066.cif |
| 250114 | 2020-04-04 | cif/ Updating files of 4038066, 4038067 Original log message: Adding full bibliography for 4038066--4038067.cif. |
4038066.cif |
| 249418 | 2020-03-17 | cif/ Adding structures of 4038066 via cif-deposit CGI script. |
4038066.cif |
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Users of the data should acknowledge the original authors of the
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