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Information card for entry 2233721
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| Coordinates | 2233721.cif |
|---|---|
| Structure factors | 2233721.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | cis-Zearalenone |
|---|---|
| Chemical name | (3<i>S</i>,11<i>Z</i>)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro- 1<i>H</i>-2-benzoxacyclotetradecine-1,7(8<i>H</i>)-dione |
| Formula | C18 H22 O5 |
| Calculated formula | C18 H22 O5 |
| SMILES | O1C(=O)c2c(O)cc(O)cc2/C=C\CCCC(=O)CCC[C@@H]1C |
| Title of publication | (3<i>S</i>,11<i>Z</i>)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1<i>H</i>-2-benzoxacyclotetradecine-1,7(8<i>H</i>)-dione (<i>cis</i>-zearalenone): a redetermination |
| Authors of publication | Köppen, Robert; Riedel, Juliane; Emmerling, Franziska; Koch, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o832 |
| a | 5.677 ± 0.003 Å |
| b | 9.186 ± 0.004 Å |
| c | 16.531 ± 0.007 Å |
| α | 90° |
| β | 98.91 ± 0.03° |
| γ | 90° |
| Cell volume | 851.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0893 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233721.cif 2233721.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233721.cif 2233721.hkl |
| 181259 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/37. |
2233721.cif 2233721.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233721.cif 2233721.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233721.cif 2233721.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233721.cif 2233721.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233721.cif 2233721.hkl |
| 50965 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233721 via cif-deposit CGI script. |
2233721.cif |
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Users of the data should acknowledge the original authors of the
structural data.