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Information card for entry 2240672
Preview
| Coordinates | 2240672.cif |
|---|---|
| Structure factors | 2240672.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(5-Bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione |
|---|---|
| Formula | C16 H9 Br O3 |
| Calculated formula | C16 H9 Br O3 |
| SMILES | Brc1ccc(O)c(c1)C=C1C(=O)c2ccccc2C1=O |
| Title of publication | Crystal structure of 2-(5-bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o324 - o325 |
| a | 13.882 ± 0.0004 Å |
| b | 3.8695 ± 0.0001 Å |
| c | 24.0068 ± 0.0005 Å |
| α | 90° |
| β | 102.483 ± 0.001° |
| γ | 90° |
| Cell volume | 1259.07 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0226 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0551 |
| Weighted residual factors for all reflections included in the refinement | 0.0562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240672.cif 2240672.hkl |
| 136454 | 2015-05-13 | cif/ hkl/ Adding structures of 2240672 via cif-deposit CGI script. |
2240672.cif 2240672.hkl |
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Users of the data should acknowledge the original authors of the
structural data.