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Information card for entry 8105064
Preview
| Coordinates | 8105064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-acetyl-6-bromo-4-hydroxy-2H-chromen-2-one |
|---|---|
| Formula | C11 H7 Br O4 |
| Calculated formula | C11 H7 Br O4 |
| SMILES | Brc1cc2c(O)c(c(=O)oc2cc1)C(=O)C |
| Title of publication | Crystal structure of 3-acetyl-6-bromo-4-hydroxy-2H-chromen-2-one, C11H7BrO4 |
| Authors of publication | Hulushe, Siya T.; Manyeruke, Meloddy H.; Hosten, Eric C.; Kaye, Perry T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 221 - 222 |
| a | 4.3164 ± 0.0005 Å |
| b | 10.7922 ± 0.0012 Å |
| c | 11.1521 ± 0.0011 Å |
| α | 98.075 ± 0.004° |
| β | 100.741 ± 0.004° |
| γ | 95.325 ± 0.005° |
| Cell volume | 501.55 ± 0.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0234 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274678 (current) | 2022-04-26 | cif/ Adding structures of 8105064 via cif-deposit CGI script. |
8105064.cif |
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Users of the data should acknowledge the original authors of the
structural data.