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Information card for entry 1504467
Preview
| Coordinates | 1504467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H14 O6 |
|---|---|
| Calculated formula | C16 H14 O6 |
| SMILES | O1C(C2=C(C(=O)c3c(C2=O)c(cc(c3)OC)O)C=C1C)OC |
| Title of publication | Ascomycones A-C, heptaketide metabolites from an unidentified ascomycete. |
| Authors of publication | Opatz, Till; Kolshorn, Heinz; Thines, Eckhard; Anke, Heidrun |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1973 - 1976 |
| a | 7.9929 ± 0.0012 Å |
| b | 8.7665 ± 0.0019 Å |
| c | 10.816 ± 0.004 Å |
| α | 86.32 ± 0.03° |
| β | 80.07 ± 0.02° |
| γ | 63.37 ± 0.013° |
| Cell volume | 667.3 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.2025 |
| Weighted residual factors for all reflections included in the refinement | 0.2314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504467.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504467.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504467.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504467.cif |
| 42086 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504467 via cif-deposit CGI script. |
1504467.cif |
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Users of the data should acknowledge the original authors of the
structural data.