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Information card for entry 2010647
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| Coordinates | 2010647.cif |
|---|---|
| Structure factors | 2010647.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5(6H)-one |
|---|---|
| Formula | C16 H11 Cl N4 O |
| Calculated formula | C16 H11 Cl N4 O |
| SMILES | c1nnc2CC(=O)N(c3cc(ccc3n12)Cl)c1ccccc1 |
| Title of publication | 8-Chloro-6-phenyl-4<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepin-5(6<i>H</i>)-one |
| Authors of publication | Alberto Borassi; Maria M. Carnasciali; Angelo Mugnoli; Giorgio Roma |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 2 |
| Pages of publication | 258 - 259 |
| a | 16.983 ± 0.004 Å |
| b | 8.863 ± 0.002 Å |
| c | 9.784 ± 0.004 Å |
| α | 90° |
| β | 103.67 ± 0.03° |
| γ | 90° |
| Cell volume | 1431 ± 0.8 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 significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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