5-(Adamantan-1-yl)-3-(benzyl-sulfan-yl)-4-methyl-4H-1,2,4-triazole.

Ebtehal S Al-Abdullah,Hazem A Ghabbour,Ali A El-Emam,Hoong-Kun Fun,Suchada Chantrapromma

doi:10.1107/s1600536812030784

Abstract

In the asymmetric unit of the title adamantyl derivative, C20H25N3S, there are two crystallographic independent molecules with slightly different conformations. In one molecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered molecule, whereas the corresponding angle is 51.53 (16)° in the other molecule. In the crystal, molecules are linked into a chain along the a axis by a weak C—H⋯N interaction. Weak C—H⋯π interactions are also observed.

Highlights

In the asymmetric unit of the title adamantyl derivative, C20H25N3S, there are two crystallographic independent molecules with slightly different conformations
The dihedral angles between the 1,2,4-triazole and phenyl rings are
Molecules are linked into a chain along the a axis by a weak C—H N

Summary

Crystal data

Ebtehal S. Al-Abdullah,a Ali A. El-Emam,a Hazem A. University, PO Box 2457, Riyadh 11451, Saudi Arabia, bCrystal Materials Research Unit, Department of Chemistry, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla 90112, Thailand, and cX-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.004 Å; disorder in main residue; R factor = 0.052; wR factor = 0.143; data-to-parameter ratio = 13.0.

Data collection

Related literature

Graphite monochromator φ and ω scans

Special details