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Information card for entry 2240691
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| Coordinates | 2240691.cif |
|---|---|
| Structure factors | 2240691.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate |
|---|---|
| Formula | C16 H9 Br O4 |
| Calculated formula | C16 H9 Br O4 |
| SMILES | Brc1ccc(OC(=O)c2cc3c(oc2=O)cccc3)cc1 |
| Title of publication | Crystal structure of 4-bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate |
| Authors of publication | Devarajegowda, H. C.; Suchetan, P. A.; Srinivasa, H. T.; Sreenivasa, S.; Palakshamurthy, B. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o326 - o327 |
| a | 16.0782 ± 0.001 Å |
| b | 7.2618 ± 0.0004 Å |
| c | 12.7396 ± 0.0008 Å |
| α | 90° |
| β | 113.311 ± 0.004° |
| γ | 90° |
| Cell volume | 1366.01 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240691.cif 2240691.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240691.cif 2240691.hkl |
| 136473 | 2015-05-13 | cif/ hkl/ Adding structures of 2240691 via cif-deposit CGI script. |
2240691.cif 2240691.hkl |
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Users of the data should acknowledge the original authors of the
structural data.