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Information card for entry 1548800
Preview
| Coordinates | 1548800.cif |
|---|---|
| Structure factors | 1548800.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-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 | C32 H28 N8 O |
| Calculated formula | C32 H28 N8 O |
| SMILES | O=C(/C=C/c1c(nn(c1)c1ccccc1)c1nnn(c2ccc(cc2)C)c1C)c1nnn(c1C)c1ccc(cc1)C |
| Title of publication | (<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-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 | Abu El-Enin, Mohammed Abu Bakr; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; El-Hiti, Gamal A. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171729 |
| a | 6.6115 ± 0.0004 Å |
| b | 15.2036 ± 0.0009 Å |
| c | 15.3021 ± 0.0008 Å |
| α | 63.536 ± 0.002° |
| β | 83.76 ± 0.002° |
| γ | 85.214 ± 0.002° |
| Cell volume | 1367.75 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
1548800.cif 1548800.hkl |
| 205747 | 2018-01-26 | cif/ hkl/ Adding structures of 1548800 via cif-deposit CGI script. |
1548800.cif 1548800.hkl |
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Users of the data should acknowledge the original authors of the
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