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Information card for entry 2204661
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| Coordinates | 2204661.cif |
|---|---|
| Structure factors | 2204661.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one |
|---|---|
| Formula | C11 H10 Cl N3 O |
| Calculated formula | C11 H10 Cl N3 O |
| SMILES | Clc1ccc(cc1)C(=O)CCn1ncnc1 |
| Title of publication | 1-(4-Chlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one |
| Authors of publication | Liang-Zhong Xu; Hai-Bin Song; Jin-Hong Liu; Kai Li; Guo-Dong Shi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 12 |
| Pages of publication | o2404 - o2405 |
| a | 10.1244 ± 0.0019 Å |
| b | 10.571 ± 0.002 Å |
| c | 11.508 ± 0.002 Å |
| α | 95.838 ± 0.003° |
| β | 107.625 ± 0.003° |
| γ | 104.906 ± 0.003° |
| Cell volume | 1112.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| 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 | No |
| Has Fobs | Yes |
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