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Information card for entry 1555174
Preview
| Coordinates | 1555174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | expanstine D |
|---|---|
| Formula | C22 H30.66667 O4.33333 |
| Calculated formula | C22 H30.6667 O4.33333 |
| SMILES | OCC1=C[C@]23OC[C@]42[C@@H]([C@@]2([C@H](C(C)(CCC2)C)CC4)C)C[C@@]23O[C@@H]2C1=O.O |
| 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 | 12.7263 ± 0.0005 Å |
| b | 18.5197 ± 0.0007 Å |
| c | 24.0727 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5673.6 ± 0.4 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| 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. |
1555174.cif |
| 275856 | 2022-06-07 | cif/1: Fixing Z values and formulae |
1555174.cif |
| 238367 | 2019-11-24 | cif/ Adding structures of 1555173, 1555174 via cif-deposit CGI script. |
1555174.cif |
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