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Information card for entry 1550481
Preview
| Coordinates | 1550481.cif |
|---|---|
| Structure factors | 1550481.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Bromo-2-(4-chlorophenyl)-3-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine |
|---|---|
| Formula | C23 H26 Br Cl N6 |
| Calculated formula | C23 H26 Br Cl N6 |
| SMILES | Brc1cc2nc(n(c2nc1)Cc1nnn(c1)CCCCCCCC)c1ccc(Cl)cc1 |
| Title of publication | 6-Bromo-2-(4-chlorophenyl)-3-[(1-octyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine |
| Authors of publication | Bourichi, Selma; Kandri Rodi, Youssef; Hökelek, Tuncer; Chakroune, Said; Ouzidan, Younes; Capet, Frédéric |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | x190053 |
| a | 16.252 ± 0.003 Å |
| b | 5.3787 ± 0.0009 Å |
| c | 27.109 ± 0.004 Å |
| α | 90° |
| β | 90.551 ± 0.012° |
| γ | 90° |
| Cell volume | 2369.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| 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 | 0.1309 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213119 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 1550481 via cif-deposit CGI script. |
1550481.cif 1550481.hkl |
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