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Information card for entry 1553299
Preview
| Coordinates | 1553299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Pestalotioprolide B hydrate |
|---|---|
| Formula | C14 H22 O6 |
| Calculated formula | C14 H22 O6 |
| SMILES | O[C@@H]1/C=C/C(=O)O[C@H](CCC/C=C/[C@H](O)[C@H]2O[C@@H]12)C.O |
| Title of publication | Cytotoxic 14-Membered Macrolides from a Mangrove-Derived Endophytic Fungus, Pestalotiopsis microspora. |
| Authors of publication | Liu, Shuai; Dai, Haofu; Makhloufi, Gamall; Heering, Christian; Janiak, Christoph; Hartmann, Rudolf; Mándi, Attila; Kurtán, Tibor; Müller, Werner E G; Kassack, Matthias U.; Lin, Wenhan; Liu, Zhen; Proksch, Peter |
| Journal of publication | Journal of natural products |
| Year of publication | 2016 |
| Journal volume | 79 |
| Journal issue | 9 |
| Pages of publication | 2332 - 2340 |
| a | 6.3082 ± 0.0004 Å |
| b | 7.5108 ± 0.0005 Å |
| c | 8.11 ± 0.0005 Å |
| α | 88.911 ± 0.004° |
| β | 85.044 ± 0.004° |
| γ | 77.888 ± 0.005° |
| Cell volume | 374.29 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0349 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1553299.cif |
| 234071 | 2019-11-23 | cif/ Adding structures of 1553299 via cif-deposit CGI script. |
1553299.cif |
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Users of the data should acknowledge the original authors of the
structural data.