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Information card for entry 1546724
Preview
| Coordinates | 1546724.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Chlorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C15 H9 Cl O3 |
| Calculated formula | C15 H9 Cl O3 |
| SMILES | Clc1ccc(C2Oc3c(C(=O)C=2O)cccc3)cc1 |
| Title of publication | 2-(4-Chlorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one |
| Authors of publication | Zingales, Sarah; Padgett, Clifford |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x170996 |
| a | 13.267 ± 0.007 Å |
| b | 5.105 ± 0.0018 Å |
| c | 18.866 ± 0.009 Å |
| α | 90° |
| β | 109.67 ± 0.02° |
| γ | 90° |
| Cell volume | 1203.2 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199320 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546724 via cif-deposit CGI script. |
1546724.cif |
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Users of the data should acknowledge the original authors of the
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