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Information card for entry 1574036
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| Coordinates | 1574036.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Coumarin ester |
|---|---|
| Chemical name | 2-Oxo-2<i>H</i>-chromen-7-yl 3-methylbutanoate |
| Formula | C14 H14 O4 |
| Calculated formula | C14 H14 O4 |
| SMILES | O(c1cc2oc(=O)ccc2cc1)C(=O)CC(C)C |
| Title of publication | 2-Oxo-2H-chromen-7-yl 3-methylbutanoate |
| Authors of publication | Abou, Akoun; Bazié, Hypolite; Akonan, Ludovic; Djandé, Abdoulaye; Francotte, Pierre |
| Journal of publication | IUCrData |
| Year of publication | 2025 |
| Journal volume | 10 |
| Journal issue | 2 |
| a | 15.37 ± 0.003 Å |
| b | 5.4488 ± 0.001 Å |
| c | 16.339 ± 0.003 Å |
| α | 90° |
| β | 117.426 ± 0.007° |
| γ | 90° |
| Cell volume | 1214.6 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0861 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1812 |
| Weighted residual factors for all reflections included in the refinement | 0.2025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297934 (current) | 2025-03-01 | cif/ Adding structures of 1574036 via cif-deposit CGI script. |
1574036.cif |
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Users of the data should acknowledge the original authors of the
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