Crystal structure of 3-methyl-5-phenylpyrazole
Abstract
The crystal structure of the tautomeric title compound, C10H10N2, has been determined by direct methods from X-ray diffractometer data, and refined by least squares to R 0·060 (1614 reflections). Crystals are monoclinic, space group C2/c, a= 19·841(6), b= 12·000(2), c= 15·079(4)Å, β= 92·58(2)°, Z= 16 (two independent molecules in the asymmetric unit).
The geometry of the molecule is as expected; interaction between the pyrazole substituents in each case imparts a twist (21·35 and 18·21°) about the bond between the phenyl and pyrazole rings. The molecules are clustered in groups of four about the two-fold axes of the cell with the pyrazole nitrogen atoms directed toward, or close to, that axis. It has not been possible to locate the NH hydrogen atoms, which are presumed to exist as a loose association within each molecular grouping.
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