3-Isobutyl-4-phenyl-sulfan-yl-1H-pyrazol-5-ol.

ABSTRACT: The asymmetric unit of the title compound, C(13)H(16)N(2)OS, contains two independent mol-ecules (A and B). The pyrazole ring [maximum deviations = 0.0049?(17)?Å in mol-ecule A and 0.0112?(19)?Å in mol-ecule B] makes a dihedral angle of 70.23?(11) and 73.18?(12)° with the phenyl ring in mol-ecules A and B, respectively. The isobutyl group in mol-ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858?(5):0.142?(5). In the crystal, mol-ecules A and B are linked via a pair of inter-molecular N-H?O hydrogen bonds, generating an R(2) (2)(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter-molecular N-H?O and weak C-H?S hydrogen bonds. The crystal is further stablized by weak ?-? inter-actions [centroid-centroid distances = 3.5698?(13) and 3.5287?(12)?Å].

SUBMITTER: Shahani T 

PROVIDER: S-EPMC3051470 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature