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

The title mol­ecule, C(15)H(21)N(3)S, 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, centrosymmetri...

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Detalles Bibliográficos
Autores principales: Almutairi, Maha S., Al-Shehri, Mona M., El-Emam, Ali A., Ng, Seik Weng, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3295448/
https://www.ncbi.nlm.nih.gov/pubmed/22412559
http://dx.doi.org/10.1107/S1600536812005065
Descripción
Sumario:The title mol­ecule, C(15)H(21)N(3)S, 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).