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Information card for entry 1555173
Preview
| Coordinates | 1555173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H32 O5 |
|---|---|
| Calculated formula | C24 H32 O5 |
| SMILES | O(CC1=C[C@]2(O)[C@@]3(O[C@@H]3C1=O)CC1=C(CC[C@H]3C(C)(C)CCC[C@]13C)C2)C(=O)C |
| Title of publication | Expanstines A–D: four unusual isoprenoid epoxycyclohexenones generated by Penicillium expansum YJ-15 fermentation and photopromotion |
| Authors of publication | Wang, Jia-Peng; Shu, Yan; Liu, Shi-Xi; Hu, Jun-Tao; Sun, Cheng-Tong; Zhou, Hao; Gan, Dong; Cai, Xue-Yun; Pu, Wei; Cai, Le; Ding, Zhong-Tao |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 23 |
| Pages of publication | 3839 |
| a | 25.9119 ± 0.0007 Å |
| b | 7.4654 ± 0.0002 Å |
| c | 11.5725 ± 0.0003 Å |
| α | 90° |
| β | 107.999 ± 0.001° |
| γ | 90° |
| Cell volume | 2129.06 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
1555173.cif |
| 238367 | 2019-11-24 | cif/ Adding structures of 1555173, 1555174 via cif-deposit CGI script. |
1555173.cif |
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Users of the data should acknowledge the original authors of the
structural data.