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Information card for entry 1546650
Preview
| Coordinates | 1546650.cif |
|---|---|
| Structure factors | 1546650.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1<i>H</i>-isochromen-1-one |
|---|---|
| Formula | C23 H18 O5 |
| Calculated formula | C23 H18 O5 |
| SMILES | c1(cccc2c(c(c3ccc(cc3)OC)oc(=O)c12)c1ccc(cc1)OC)O |
| Title of publication | 8-Hydroxy-3,4-bis(4-methoxyphenyl)-1<i>H</i>-isochromen-1-one |
| Authors of publication | Mayakrishnan, Sivakalai; Arun, Y.; Maheswari, Narayanan Uma |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170535 |
| a | 5.8882 ± 0.0007 Å |
| b | 16.418 ± 0.003 Å |
| c | 18.894 ± 0.003 Å |
| α | 90° |
| β | 95.016 ± 0.005° |
| γ | 90° |
| Cell volume | 1819.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1491 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
1546650.cif 1546650.hkl |
| 199244 | 2017-07-25 | cif/ hkl/ Adding structures of 1546650 via cif-deposit CGI script. |
1546650.cif 1546650.hkl |
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Users of the data should acknowledge the original authors of the
structural data.