Crystal and molecular structure of 1-o-nitrophenyl-3-methyl-5-tert-butylpyrazole, C₁₄H₁₇N₃O₂

Abstract

Crystals of 1-o-nitrophenyl-3-methyl-5-tert-butylpyrazole, C₁₄H₁₇N₃O₂, are orthorhombic:a=12.0924(6),b=11.3601(7),c=10.2317(4) Å,Z=4, space groupP2₁2₂2₁. The crystal and molecular structures have been determined from X-ray diffractometer data by direct methods, and refined by least-squares to a finalR index of 0.034 for 1043 observed reflections. The title compound shows the substituents in the hypothesized positions. Bond distances and angles have reasonable values. The phenyl ring makes an angle of 74.6° with the pyrazole ring and the nitro group is rotated 23.8° with respect to the phenyl ring. The methyl ring in the 3-position exhibits disorder between two possible tetrahedra. Close molecular packing is given by layers of molecules approximately parallel to the (101) plane.