(E)-4-(4-Hydr-oxy-3-methoxy-benzyl-idene-amino)-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: The asymmetric unit of the title compound, C(22)H(26)N(4)O(2)S, contains two crystallographically independent mol-ecules (A and B). The isobutyl unit of mol-ecule B is disordered over two orientations with refined occupancies of 0.785?(6) and 0.215?(6). In each mol-ecule, intra-molecular C-H?S hydrogen bonds generate S(6) ring motifs. The essentially planar 1,2,4-triazole rings [r.m.s. deviations of 0.004?(2) and 0.011?(2)?Å, in A and B respectively] form dihedral angles of 85.86?(12), 8.38?(10)°, respectively, with the isobutyl-substituted phenyl ring and the 2-methoxy-phenol substituent in mol-ecule A [89.26?(13) and 2.46?(10)°, respectively, in B]. In the crystal structure, inter-molecular N-H?N and N-H?S hydrogen bonds link neighbouring mol-ecules, generating R(2) (2)(7) ring motifs. These molecules are further inter-connected into extended chains along [20] by inter-molecular O-H?O hydrogen bonds. The crystal structure is further stabilized by ?-? [centroid-centroid distance = 3.6299?(13)?Å] and C-H?? inter-actions. A short O?O contact of 2.781?(2)?Å is also observed.

SUBMITTER: Goh JH 

PROVIDER: S-EPMC2980163 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature