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Information card for entry 2240626
Preview
| Coordinates | 2240626.cif |
|---|---|
| Structure factors | 2240626.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-Methoxyphenyl 2-oxo-2<i>H</i>-chromene-3-carboxylate |
|---|---|
| Formula | C17 H12 O5 |
| Calculated formula | C17 H12 O5 |
| SMILES | O(C)c1ccc(OC(=O)c2c(=O)oc3ccccc3c2)cc1 |
| Title of publication | Crystal structure of 4-methoxyphenyl 2-oxo-2<i>H</i>-chromene-3-carboxylate |
| Authors of publication | Devarajegowda, H.C.; Suchetan, P. A.; Sreenivasa, S.; Srinivasa, H. T.; Palakshamurthy, B. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o374 - o375 |
| a | 6.2648 ± 0.0018 Å |
| b | 10.435 ± 0.003 Å |
| c | 20.621 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1348.1 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
2240626.cif 2240626.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240626.cif 2240626.hkl |
| 136417 | 2015-05-13 | cif/ hkl/ Adding structures of 2240626 via cif-deposit CGI script. |
2240626.cif 2240626.hkl |
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Users of the data should acknowledge the original authors of the
structural data.