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Information card for entry 1549528
Preview
| Coordinates | 1549528.cif |
|---|---|
| Structure factors | 1549528.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3<i>E</i>)-3-[(2<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enylidene]-2,3-dihydro-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C19 H16 O3 |
| Calculated formula | C19 H16 O3 |
| SMILES | COc1ccc(/C=C/C=C\2C(=O)c3ccccc3OC2)cc1 |
| Title of publication | (3<i>E</i>)-3-[(2<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enylidene]-2,3-dihydro-4<i>H</i>-chromen-4-one |
| Authors of publication | Biruntha, K.; Reuben Jonathan, D.; Mohamooda Sumaya, U.; Dravida Thendral, E. R. A.; Usha, G. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180829 |
| a | 6.8573 ± 0.0012 Å |
| b | 7.4073 ± 0.0014 Å |
| c | 15.55 ± 0.003 Å |
| α | 87.843 ± 0.006° |
| β | 78.892 ± 0.005° |
| γ | 72.347 ± 0.005° |
| Cell volume | 738.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1265 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.1987 |
| Weighted residual factors for all reflections included in the refinement | 0.2513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549528.cif 1549528.hkl |
| 208222 | 2018-06-08 | cif/ hkl/ Adding structures of 1549528 via cif-deposit CGI script. |
1549528.cif 1549528.hkl |
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Users of the data should acknowledge the original authors of the
structural data.