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Information card for entry 2240863
Preview
| Coordinates | 2240863.cif |
|---|---|
| Structure factors | 2240863.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-<i>tert</i>-Butylphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one |
|---|---|
| Formula | C19 H18 O3 |
| Calculated formula | C19 H18 O3 |
| SMILES | c1(c(c(=O)c2ccccc2o1)O)c1ccc(cc1)C(C)(C)C |
| Title of publication | Crystal structure of 2-(4-<i>tert</i>-butylphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one |
| Authors of publication | Narita, Fuka; Takura, Akihiro; Fujihara, Takashi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 824 - 826 |
| a | 15.9735 ± 0.0019 Å |
| b | 6.1467 ± 0.0007 Å |
| c | 16.963 ± 0.002 Å |
| α | 90° |
| β | 113.73 ± 0.001° |
| γ | 90° |
| Cell volume | 1524.7 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2240863.cif 2240863.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240863.cif 2240863.hkl |
| 139607 | 2015-06-25 | cif/ hkl/ Adding structures of 2240863 via cif-deposit CGI script. |
2240863.cif 2240863.hkl |
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Users of the data should acknowledge the original authors of the
structural data.