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Information card for entry 1545500
Preview
| Coordinates | 1545500.cif |
|---|---|
| Structure factors | 1545500.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-{[5-(4-Chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
|---|---|
| Formula | C13 H11 Cl N4 O S |
| Calculated formula | C13 H11 Cl N4 O S |
| SMILES | Clc1ccc(c2n(nc(C)c2)CC2OC(=S)NN=2)cc1 |
| Title of publication | 5-{[5-(4-Chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2(3<i>H</i>)-thione |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Hawaiz, Farouq E.; Abdel-Rahman, Hamdy M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170176 |
| a | 4.9309 ± 0.0002 Å |
| b | 17.1173 ± 0.0008 Å |
| c | 16.6517 ± 0.0007 Å |
| α | 90° |
| β | 91.189 ± 0.003° |
| γ | 90° |
| Cell volume | 1405.16 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1742 |
| Weighted residual factors for all reflections included in the refinement | 0.195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193964 (current) | 2017-03-05 | cif/ hkl/ Adding structures of 1545500 via cif-deposit CGI script. |
1545500.cif 1545500.hkl |
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Users of the data should acknowledge the original authors of the
structural data.