3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol

• Main Authors: Tara Shahani, Hoong-Kun Fun, R. Venkat Ragavan, V. Vijayakumar, S. Sarveswari
• Format: Article
• Language: English
• Published: International Union of Crystallography 2011-02-01
• Series: Acta Crystallographica Section E
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S1600536811002170

The asymmetric unit of the title compound, C13H16N2OS, contains two independent molecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in molecule A and 0.0112 (19) Å in molecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in molecules A and B, respectively. The isobutyl group in molecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5):0.142 (5). In the crystal, molecules A and B are linked via a pair of intermolecular N—H...O hydrogen bonds, generating an R22(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by intermolecular N—H...O and weak C—H...S hydrogen bonds. The crystal is further stablized by weak π–π interactions [centroid–centroid distances = 3.5698 (13) and 3.5287 (12) Å].