Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548730
Preview
| Coordinates | 1548730.cif |
|---|---|
| Structure factors | 1548730.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one |
|---|---|
| Formula | C27 H20 Br N5 O |
| Calculated formula | C27 H20 Br N5 O |
| SMILES | Brc1ccc(cc1)C(=O)/C=C/c1c(nn(c1)c1ccccc1)c1nnn(c1C)c1ccccc1 |
| Title of publication | (<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one |
| Authors of publication | El-Hiti, Gamal 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 | x180069 |
| a | 15.0387 ± 0.0012 Å |
| b | 6.8105 ± 0.0003 Å |
| c | 24.385 ± 0.002 Å |
| α | 90° |
| β | 106.473 ± 0.008° |
| γ | 90° |
| Cell volume | 2395 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1264 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1492 |
| Weighted residual factors for all reflections included in the refinement | 0.1878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1548730.cif 1548730.hkl |
| 205437 | 2018-01-20 | cif/ hkl/ Adding structures of 1548730 via cif-deposit CGI script. |
1548730.cif 1548730.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.