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Information card for entry 2243212
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| Coordinates | 2243212.cif |
|---|---|
| Structure factors | 2243212.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-{[(2-Bromo-3-methylphenyl)imino]methyl}benzene-1,2-diol |
|---|---|
| Formula | C14 H12 Br N O2 |
| Calculated formula | C14 H12 Br N O2 |
| SMILES | Brc1c(/N=C/c2c(O)c(O)ccc2)cccc1C |
| Title of publication | (<i>E</i>)-3-{[(2-Bromo-3-methylphenyl)imino]methyl}benzene-1,2-diol: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Doğan, Onur Erman; Dege, Necmi; Ağar, Erbil; Fritsky, Igor O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1930 - 1933 |
| a | 8.2301 ± 0.0005 Å |
| b | 10.1593 ± 0.0006 Å |
| c | 15.9428 ± 0.0009 Å |
| α | 102.496 ± 0.005° |
| β | 90.597 ± 0.005° |
| γ | 103.213 ± 0.005° |
| Cell volume | 1264.46 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244831 (current) | 2019-11-30 | cif/ hkl/ Adding structures of 2243212 via cif-deposit CGI script. |
2243212.cif 2243212.hkl |
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Users of the data should acknowledge the original authors of the
structural data.