The crystal structure of 3,5-diisopropyl-4-nitropyrazole from X-ray powder diffraction data

Abstract

The crystal structure of 3,5-diisopropyl-4-nitropyrazole, 3c, has been determined by a Patterson Search method from laboratory X-ray powder diffraction data. The crystal data are: monoclinic symmetry with the unit-cell parameters a=19.530(5), b=6.485(1) and c=17.937(3) A ̊ , β=100.32(1)°, space group I2/ a, C 9H 15N 3O 2, Z=8, 293 K. After indexing the powder pattern by two methods, the unit-cell parameters found were refined by a least-squares technique. A whole pattern-fitting program was used to extract the integrated intensities. The structure was solved taking a related compound as a search model and the final Rietveld refinement converged to R wp=0.1971 and R p=0.1437. The structure presents a dimer conformation between N atoms through a hydrogen bond.