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Information card for entry 1554567
Preview
| Coordinates | 1554567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 O7 |
|---|---|
| Calculated formula | C22 H24 O7 |
| SMILES | O1[C@H](C(Oc2c3c(C(=O)c4c(O[C@]13CC)cccc4O)c(O)cc2C)(C)C)CO.O1[C@@H](C(Oc2c3c(C(=O)c4c(O[C@@]13CC)cccc4O)c(O)cc2C)(C)C)CO |
| Title of publication | Cytorhizophins A and B, benzophenone-hemiterpene adducts from the endophytic fungus Cytospora rhizophorae |
| Authors of publication | Liu, Hongxin; Tan, Haibo; Wang, Wenxuan; Zhang, Wenge; Chen, Yuchan; Li, Saini; Liu, Zhaoming; Li, Haohua; Zhang, Weimin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 591 |
| a | 9.1375 ± 0.0001 Å |
| b | 13.1527 ± 0.0002 Å |
| c | 16.354 ± 0.0003 Å |
| α | 95.187 ± 0.001° |
| β | 95.294 ± 0.001° |
| γ | 103.04 ± 0.001° |
| Cell volume | 1894.04 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.18 K |
| Ambient diffraction temperature | 100 ± 0.18 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
1554567.cif |
| 237352 | 2019-11-24 | cif/ Adding structures of 1554567, 1554568 via cif-deposit CGI script. |
1554567.cif |
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Users of the data should acknowledge the original authors of the
structural data.