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Information card for entry 2242285
Preview
| Coordinates | 2242285.cif |
|---|---|
| Structure factors | 2242285.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(4-Bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one |
|---|---|
| Formula | C20 H11 Br Cl N5 O |
| Calculated formula | C20 H11 Br Cl N5 O |
| SMILES | Brc1ccc(n2c(=O)c3nc4ccccc4n3c(n2)c2ccncc2)c(Cl)c1 |
| Title of publication | Crystal structures of pure 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one and contaminated with 3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one |
| Authors of publication | Wahedy, Kanan; Abu Thaher, Bassam; Schollmeyer, Dieter; Almasri, Ihab; Morjan, Rami; Qeshta, Basem; Deigner, Hans-Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1341 - 1343 |
| a | 7.1074 ± 0.0007 Å |
| b | 32.754 ± 0.003 Å |
| c | 16.1505 ± 0.0015 Å |
| α | 90° |
| β | 98.914 ± 0.003° |
| γ | 90° |
| Cell volume | 3714.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1483 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.716 |
| 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. |
2242285.cif 2242285.hkl |
| 199795 | 2017-08-16 | cif/ hkl/ Adding structures of 2242284, 2242285 via cif-deposit CGI script. |
2242285.cif 2242285.hkl |
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