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Information card for entry 2202558
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| Coordinates | 2202558.cif |
|---|---|
| Structure factors | 2202558.hkl |
| Original IUCr paper | HTML |
| Formula | C10 H11 Cl N4 O |
|---|---|
| Calculated formula | C10 H11 Cl N4 O |
| SMILES | c1cc(CNN2C(=O)NN=C2C)cc(c1)Cl |
| Title of publication | 4-(<i>m</i>-Chlorobenzylamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one |
| Authors of publication | Ocak, Nazan; Kahveci, Bahattin; Şaşmaz, Selami; Aǧar, Erbil; Erdönmez, Ahmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 8 |
| Pages of publication | o1137 - o1138 |
| a | 14.3423 ± 0.0015 Å |
| b | 5.8708 ± 0.0003 Å |
| c | 15.273 ± 0.0014 Å |
| α | 90° |
| β | 114.963 ± 0.007° |
| γ | 90° |
| Cell volume | 1165.86 ± 0.19 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1899 |
| Weighted residual factors for all reflections included in the refinement | 0.2053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.856 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.