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1-[4-(Difluoro-meth-oxy)phen-yl]-N-(3,4-dimeth-oxy-phen-yl)-1H-1,2,4-triazole-3-carboxamide.
Acta Crystallogr Sect E Struct Rep Online ; 66(Pt 9): o2267-8, 2010 Aug 11.
Article en En | MEDLINE | ID: mdl-21588626
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⋯π contacts between the methyl groups and the benzene rings, and π-π stacking inter-actions between the benzene rings of adjacent parallel A mol-ecules [centroid-centroid distance = 3.8942 (17) Å]. π-π 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].

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Acta Crystallogr Sect E Struct Rep Online Año: 2010 Tipo del documento: Article

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Acta Crystallogr Sect E Struct Rep Online Año: 2010 Tipo del documento: Article