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4-Phenyl-1,2,4-tri-aza-spiro-[4.4]non-1-ene-3-thione.

ABSTRACT: In the title compound, C12H13N3S, the 4,5-di-hydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014?(2)?Å], while the cyclo-pentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-di-hydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49?(14)°, with the S atom 0.046?(1)?Å out of the former plane. The crystal structure is stabilized only by van der Waals inter-actions. The investigated crystal was found to be a non-merohedral two-component twin by a 180° rotation about c*, with a refined value of the minor twin fraction of 0.12203?(18).

SUBMITTER: Mague JT

PROVIDER: S-EPMC3998538 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

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4-Phenyl-1,2,4-tri-aza-spiro-[4.4]non-1-ene-3-thione.

Mague Joel T JT Mohamed Shaaban K SK Akkurt Mehmet M Hassan Alaa A AA Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140315 Pt 4

In the title compound, C12H13N3S, the 4,5-di-hydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014 (2) Å], while the cyclo-pentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-di-hydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49 (14)°, with the S atom 0.046 (1) Å out of the former plane. The crystal structure is stabilized only by van der Waals inter-actions. The investigated crystal was found to be a non-merohe ...[more]

PMID: 24826140

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