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Information card for entry 2240920
Preview
| Coordinates | 2240920.cif |
|---|---|
| Structure factors | 2240920.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-hydroxy-3-{1-[(4-hydroxyphenyl)imino]ethyl}-6-methyl-2<i>H</i>-pyran-2-one |
|---|---|
| Formula | C14 H13 N O4 |
| Calculated formula | C14 H13 N O4 |
| SMILES | OC1C=C(OC(=O)C=1C(=N\c1ccc(O)cc1)/C)C |
| Title of publication | Crystal structure of (<i>E</i>)-4-hydroxy-3-{1-[(4-hydroxyphenyl)imino]ethyl}-6-methyl-2<i>H</i>-pyran-2-one |
| Authors of publication | Djedouani, Amel; Boufas, Sihem; Cleymand, Franck; François, Michel; Fleutot, Solenne |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o564 - o565 |
| a | 7.873 ± 0.0005 Å |
| b | 11.793 ± 0.0008 Å |
| c | 13.533 ± 0.0008 Å |
| α | 90° |
| β | 99.896 ± 0.002° |
| γ | 90° |
| Cell volume | 1237.79 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240920.cif 2240920.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240920.cif 2240920.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240920.cif 2240920.hkl |
| 146548 | 2015-07-12 | cif/ hkl/ Adding structures of 2240920 via cif-deposit CGI script. |
2240920.cif 2240920.hkl |
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Users of the data should acknowledge the original authors of the
structural data.