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Information card for entry 1513367
Preview
| Coordinates | 1513367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H24 O8 |
|---|---|
| Calculated formula | C15 H24 O8 |
| SMILES | C1(=C[C@@H]2[C@]([C@@H]([C@@H]1O)O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO)C.O |
| Title of publication | Isolation and structure elucidation of pentahydroxyscirpene, a trichothecene fusarium mycotoxin. |
| Authors of publication | Fruhmann, Philipp; Mikula, Hannes; Wiesenberger, Gerlinde; Varga, Elisabeth; Lumpi, Daniel; Stöger, Berthold; Häubl, Georg; Lemmens, Marc; Berthiller, Franz; Krska, Rudolf; Adam, Gerhard; Hametner, Christian; Fröhlich, Johannes |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 188 - 192 |
| a | 6.8307 ± 0.0005 Å |
| b | 14.3712 ± 0.0011 Å |
| c | 15.256 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1497.61 ± 0.19 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0472 |
| Weighted residual factors for all reflections included in the refinement | 0.0476 |
| Goodness-of-fit parameter for significantly intense reflections | 2.83 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.73 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513367.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1513367.cif |
| 104242 | 2014-03-10 | cif/ Adding structures of 1513367 via cif-deposit CGI script. |
1513367.cif |
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Users of the data should acknowledge the original authors of the
structural data.