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Information card for entry 2023381
Preview
| Coordinates | 2023381.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Oxo-2<i>H</i>-chromen-4-yl 4-bromobenzoate |
|---|---|
| Formula | C16 H9 Br O4 |
| Calculated formula | C16 H9 Br O4 |
| SMILES | Brc1ccc(cc1)C(=O)Oc1cc(=O)oc2ccccc12 |
| Title of publication | Synthesis and structure of 2-oxo-2<i>H</i>-chromen-4-yl 4-bromo-benzoate: work carried out as part of the CNRS AFRAMED project. |
| Authors of publication | Bationo, Valentin; Kambo, Konan René; Sorgho, Brahima; Sombié, Charles Bavouma; Thiam, El Walda; Semdé, Rasmané; Djandé, Abdoulaye; Lecomte, Claude; Wenger, Emmanuel |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 3 |
| Pages of publication | 200 - 203 |
| a | 5.4003 ± 0.0011 Å |
| b | 6.367 ± 0.002 Å |
| c | 38.404 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1320.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299179 (current) | 2025-04-05 | cif/ Updating files of 2023381 Original log message: Adding full bibliography for 2023381.cif. |
2023381.cif |
| 297639 | 2025-02-08 | cif/ Adding structures of 2023381 via cif-deposit CGI script. |
2023381.cif |
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