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Information card for entry 1548671
Preview
| Coordinates | 1548671.cif |
|---|---|
| Structure factors | 1548671.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole |
|---|---|
| Formula | C37 H28 Br Cl N8 S |
| Calculated formula | C37 H28 Br Cl N8 S |
| SMILES | c1(ccc(cc1)Br)c1csc(n1)N1C(CC(=N1)c1ccc(cc1)Cl)c1cn(c2ccccc2)nc1c1c(C)n(c2ccc(cc2)C)nn1 |
| Title of publication | 4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole |
| Authors of publication | El-Hiti, Gamal A.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180036 |
| a | 10.422 ± 0.0007 Å |
| b | 13.4232 ± 0.0005 Å |
| c | 23.8943 ± 0.0014 Å |
| α | 90° |
| β | 90.198 ± 0.006° |
| γ | 90° |
| Cell volume | 3342.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1355 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1548671.cif 1548671.hkl |
| 205179 | 2018-01-13 | cif/ hkl/ Adding structures of 1548671 via cif-deposit CGI script. |
1548671.cif 1548671.hkl |
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