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Information card for entry 1544403
Preview
| Coordinates | 1544403.cif |
|---|---|
| Structure factors | 1544403.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Oxo-2<i>H</i>-chromen-3-yl 4-<i>tert</i>-butylbenzoate |
|---|---|
| Formula | C20 H18 O4 |
| Calculated formula | C20 H18 O4 |
| SMILES | o1c(=O)c(OC(=O)c2ccc(C(C)(C)C)cc2)cc2c1cccc2 |
| Title of publication | 2-Oxo-2<i>H</i>-chromen-3-yl 4-<i>tert</i>-butylbenzoate |
| Authors of publication | Kambo, Konan René; Sosso, Siaka; Djandé, Abdoulaye; Kakou-Yao, Rita; Tenon, Abodou Jules |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161633 |
| a | 22.8977 ± 0.0005 Å |
| b | 5.9947 ± 0.0001 Å |
| c | 24.0352 ± 0.0007 Å |
| α | 90° |
| β | 93.297 ± 0.002° |
| γ | 90° |
| Cell volume | 3293.73 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| 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. |
1544403.cif 1544403.hkl |
| 187673 | 2016-10-29 | cif/ hkl/ Adding structures of 1544403 via cif-deposit CGI script. |
1544403.cif 1544403.hkl |
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Users of the data should acknowledge the original authors of the
structural data.