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

Article abstract of DOI:10.1016/S0022-2860(00)00766-3

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) ?,β = 100.32(1)°, space group 12/a, C₉H₁₅N₃O₂, 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.