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Information card for entry 2242429
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| Coordinates | 2242429.cif |
|---|---|
| Structure factors | 2242429.hkl |
| Original IUCr paper | HTML |
| Common name | Coumarin ester |
|---|---|
| Chemical name | 2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate |
| Formula | C20 H18 O4 |
| Calculated formula | C20 H18 O4 |
| SMILES | O(c1cc2oc(=O)ccc2cc1)C(=O)c1ccc(cc1)C(C)(C)C |
| Title of publication | 2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate |
| Authors of publication | Ouédraogo, Mohammad; Abou, Akoun; Djandé, Abdoulaye; Ouari, Olivier; Zoueu, T. Jérémie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 530 - 534 |
| a | 18.684 ± 0.002 Å |
| b | 6.5431 ± 0.0005 Å |
| c | 13.6688 ± 0.0014 Å |
| α | 90° |
| β | 93.627 ± 0.011° |
| γ | 90° |
| Cell volume | 1667.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.2015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206982 (current) | 2018-03-16 | cif/ hkl/ Adding structures of 2242429 via cif-deposit CGI script. |
2242429.cif 2242429.hkl |
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Users of the data should acknowledge the original authors of the
structural data.