2-(Octa-decyl-sulfan-yl)-1,3-thia-zole

IUCrdata. 2020 Feb 11;5(Pt 2):x200170. doi: 10.1107/S2414314620001704. eCollection 2020 Feb.

Abstract

The title compound, C21H39NS2, crystallizes with two mol-ecules in the asymmetric unit, both having a linear 18-carbon alkyl chain bound through a thio-ether group. No π-π stacking or hydrogen bonding is observed. The orientation of the alkyl chains facilitates inter-molecular inter-actions between te chains. The structure is metrically ortho-rhom-bic but crystallizes in the monoclinic space group P21 and was found to be twinned by pseudomerohedry (emulating ortho-rhom-bic symmetry) and by inversion. The twin factions refined to 0.37 (4), 0.13 (4), 0.31 (5), and 0.19 (4).

Keywords: alkyl chains; crystal structure; thia­zole.

Grants and funding

Funding for this research was provided by: National Science Foundation (grant No. CHE 1625543); American Chemical Society Petroleum Research Fund (grant No. PRF 58975-UR4); Ave Maria University Department of Chemistry and Physics. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support of this research. The authors gratefully acknowledge the Communities in Transition Initiative for the generous support.