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Information card for entry 2240364
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| Coordinates | 2240364.cif |
|---|---|
| Structure factors | 2240364.hkl |
| Original IUCr paper | HTML |
| Common name | dibromacetyl-2H-chromenone |
|---|---|
| Chemical name | 3-(2,2-Dibromoacetyl)-4-hydroxy-2<i>H</i>-chromen-2-one |
| Formula | C11 H6 Br2 O4 |
| Calculated formula | C11 H6 Br2 O4 |
| SMILES | BrC(Br)C(=O)c1c(O)c2ccccc2oc1=O |
| Title of publication | Crystal structure of 3-(2,2-dibromoacetyl)-4-hydroxy-2<i>H</i>-chromen-2-one |
| Authors of publication | Brahmia, Ameni; Ghouili, Afef; Ben Hassen, Rached |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 121 - 123 |
| a | 9.399 ± 0.004 Å |
| b | 6.916 ± 0.003 Å |
| c | 17.967 ± 0.007 Å |
| α | 90° |
| β | 97.37 ± 0.03° |
| γ | 90° |
| Cell volume | 1158.3 ± 0.8 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2233 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240364.cif 2240364.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240364.cif 2240364.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240364.cif 2240364.hkl |
| 129357 | 2015-01-04 | cif/ hkl/ Adding structures of 2240364 via cif-deposit CGI script. |
2240364.cif 2240364.hkl |
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Users of the data should acknowledge the original authors of the
structural data.