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Information card for entry 2243364
Preview
| Coordinates | 2243364.cif |
|---|---|
| Structure factors | 2243364.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[5-(2-Chlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-[4-(prop-2-yn-1-yloxy)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C28 H21 Cl N2 O3 |
| Calculated formula | C28 H21 Cl N2 O3 |
| SMILES | C(=O)(/C=C/c1c(nn(c1Oc1c(Cl)cccc1)c1ccccc1)C)c1ccc(cc1)OCC#C |
| Title of publication | Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples |
| Authors of publication | Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Asma; Manju, Nagaraja; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 683 - 691 |
| a | 9.909 ± 0.007 Å |
| b | 10.193 ± 0.006 Å |
| c | 12.024 ± 0.008 Å |
| α | 90.94 ± 0.02° |
| β | 106.27 ± 0.02° |
| γ | 92.75 ± 0.02° |
| Cell volume | 1163.9 ± 1.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251010 (current) | 2020-04-22 | cif/ hkl/ Adding structures of 2243364, 2243365, 2243366, 2243367, 2243368, 2243369 via cif-deposit CGI script. |
2243364.cif 2243364.hkl |
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Users of the data should acknowledge the original authors of the
structural data.