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Information card for entry 2229208
Preview
| Coordinates | 2229208.cif |
|---|---|
| Structure factors | 2229208.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-3,6-dihydro-2<i>H</i>-pyran-3-yl)(3- thienyl)methyl]-6-methyl-3,6-dihydro-2<i>H</i>-pyran-2-one |
|---|---|
| Formula | C17 H14 O6 S |
| Calculated formula | C17 H14 O6 S |
| SMILES | Cc1cc(O)c(c(=O)o1)C(c1c(O)cc(oc1=O)C)c1cscc1 |
| Title of publication | 4-Hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-3,6-dihydro-2<i>H</i>-pyran-3-yl)(3-thienyl)methyl]-6-methyl-3,6-dihydro-2<i>H</i>-pyran-2-one |
| Authors of publication | Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o494 - o495 |
| a | 30.612 ± 0.0018 Å |
| b | 7.9982 ± 0.0005 Å |
| c | 25.654 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6281.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229208.cif 2229208.hkl |
| 181213 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/92. |
2229208.cif 2229208.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229208.cif 2229208.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229208.cif 2229208.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. | 2229208.cif 2229208.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229208.cif 2229208.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229208.cif 2229208.hkl |
| 12294 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229208 via cif-deposit CGI script. |
2229208.cif |
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Users of the data should acknowledge the original authors of the
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