1-[4-(Difluoro-meth-oxy)phen-yl]-N-(3,4-dimeth-oxy-phen-yl)-1H-1,2,4-triazole-3-carboxamide.

ABSTRACT: Two crystallographically independent mol-ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C(18)H(16)F(2)N(4)O(4). In mol-ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro-meth-oxy-substituted and the 3,4-dimeth-oxy-substituted benzene rings by 6.5?(2) and 16.4?(1)°, respectively. The -CHF(2) group is twisted away from the plane of the benzene ring, with a dihedral angle between the O-C bond of the OCHF(2) group and the plane of the adjacent phenyl ring of 38.6?(3)°. The corresponding parameters for mol-ecule B are 7.7?(1), 9.5?(2) and 25.2?(2)°. In both mol-ecules, the conformations are stabilized by intra-molecular N-H?N and C-H?O hydrogen bonds. There are also C-H?? contacts between the methyl groups and the benzene rings, and ?-? stacking inter-actions between the benzene rings of adjacent parallel A mol-ecules [centroid-centroid distance = 3.8942?(17)?Å]. ?-? inter-actions are also observed between the triazole ring and one of the benzene rings of parallel B mol-ecules [centroid-centroid distance = 3.7055?(16)?Å].

SUBMITTER: Wang YG 

PROVIDER: S-EPMC3007844 | biostudies-other | 2010

REPOSITORIES: biostudies-other