Abstract
There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C16H12ClN5O3. The relative orientations of the chloro-phenyl ring with respect to the pyrazole ring in the two crystallographically independent mol-ecules are different, and their corresponding dihedral angles are-53.3 (2) and 114.09 (18)°in mol-ecules A and B, respectively. There are two strong intramolecular N-H⋯O hydrogen bonds, and two weak intramolecular C-H⋯O and C-H⋯Cl hydrogen bonds. The crystal packing is constructed by weak C-H⋯O and N-H⋯O inter-actions, and two π-π stacking inter-actions [centroid-centroid distances = 3.7894 (9) and 3.5719 (10) Å], forming a mol-ecular ladder along the a axis.
| Original language | English |
|---|---|
| Pages (from-to) | o2351-o2352 |
| Journal | Acta Crystallographica Section E: Structure Reports Online |
| Volume | 68 |
| Issue number | 8 |
| DOIs | |
| State | Published - Aug 2012 |
| Externally published | Yes |
Keywords
- R factor = 0.039
- T = 150 K
- data-to-parameter ratio = 14.0
- mean σ(C-C) = 0.003 Å
- single-crystal X-ray study
- wR factor = 0.097
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