3-(Adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione

3-(Adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione

The title molecule, C15H21N3S, exists as the thione tautomer in the solid state. The 1,2,4-triazole ring is almost planar (r.m.s. deviation = 0.004 Å) and the prop-2-en-1-yl chain is close to being perpendicular to this plane [C—N—C&#821...

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Bibliographic Details
Main Authors: Edward R. T. Tiekink, Seik Weng Ng, Mona M. Al-Shehri, Ali A. El-Emam, Maha S. Almutairi
Format: Article
Language:English
Published: International Union of Crystallography 2012-03-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536812005065
Description
Summary:The title molecule, C15H21N3S, exists as the thione tautomer in the solid state. The 1,2,4-triazole ring is almost planar (r.m.s. deviation = 0.004 Å) and the prop-2-en-1-yl chain is close to being perpendicular to this plane [C—N—C—C torsion angle = 77.1 (5)°]. In the crystal, centrosymmetric dimeric aggregates are formed by pairs of N—H...S hydrogen bonds as parts of eight-membered (...HNCS)2 synthons. These are connected into layers parallel to (101) via C—H...π interactions, where the π-system is the triazole ring. The investigated sample was a nonmerohedral twin; the refined domain ratio was 0.655 (4):0.345 (4).
ISSN:1600-5368

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