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

ABSTRACT: The title mol-ecule, 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?? inter-actions, where the ?-system is the triazole ring. The investigated sample was a nonmerohedral twin; the refined domain ratio was 0.655?(4):0.345?(4).

SUBMITTER: Almutairi MS 

PROVIDER: S-EPMC3295448 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

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

Almutairi Maha S MS   Al-Shehri Mona M MM   El-Emam Ali A AA   Ng Seik Weng SW   Tiekink Edward R T ER  

Acta crystallographica. Section E, Structure reports online 20120210 Pt 3

The title mol-ecule, 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 inter-actions, where the π-  ...[more]

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