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Information card for entry 1546671
Preview
| Coordinates | 1546671.cif |
|---|---|
| Structure factors | 1546671.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Bromo-2-(4-methoxyphenyl)-3-methyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine |
|---|---|
| Formula | C14 H12 Br N3 O |
| Calculated formula | C14 H12 Br N3 O |
| SMILES | Brc1cnc2n(c(nc2c1)c1ccc(OC)cc1)C |
| Title of publication | 6-Bromo-2-(4-methoxyphenyl)-3-methyl-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine |
| Authors of publication | Bourichi, Selma; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; El Hadrami, El Mestafa; Essassi, El Mokhtar |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171071 |
| a | 14.8643 ± 0.0006 Å |
| b | 7.6795 ± 0.0004 Å |
| c | 12.069 ± 0.0005 Å |
| α | 90° |
| β | 108.465 ± 0.004° |
| γ | 90° |
| Cell volume | 1306.75 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546671.cif 1546671.hkl |
| 199265 | 2017-07-25 | cif/ hkl/ Adding structures of 1546671 via cif-deposit CGI script. |
1546671.cif 1546671.hkl |
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Users of the data should acknowledge the original authors of the
structural data.