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5-(2-Hydro­xy­phenyl)-4-(p-tolyl)-2,4-di­hydro-1,2,4-triazole-3-thione

✍ Scribed by Genç, Sadık ;Dege, Necmi ;Çetin, Ahmet ;Cansız, Ahmet ;Şekerci, Memet ;Dinçer, Muharrem

Publisher
International Union of Crystallography
Year
2004
Tongue
English
Weight
340 KB
Volume
60
Category
Article
ISSN
1600-5368

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Single-crystal X-ray study T = 293 K Mean '(C±C) = 0.005 A Ê R factor = 0.058 wR factor = 0.110 Data-to-parameter ratio = 15.4 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.

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The title molecule, C 14 H 11 N 3 OS, is non-planar. The phenyl and hydroxyphenyl rings form dihedral angles of 69.08 (9) and 24.57 (9) , respectively, with the ®ve-membered 2,4-dihydro-1,2,4-triazole ring. The molecules form centrosymmetric dimers through NÐHÁ Á ÁS hydrogen bonds, with an NÁ Á ÁS d

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Single-crystal X-ray study T = 296 K Mean '(C±C) = 0.003 A Ê R factor = 0.039 wR factor = 0.096 Data-to-parameter ratio = 17.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.

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Single-crystal X-ray study T = 198 K Mean '(C±C) = 0.003 A Ê R factor = 0.025 wR factor = 0.066 Data-to-parameter ratio = 10.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.

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In the title compound, C 9 H 9 ClN 4 O, the dihedral angle between the substituted phenyl and triazole rings is 4.86 (5) . In the crystalline state, the molecules exist as centrosymmetrically related NÐHÁ Á ÁO hydrogen-bonded dimers.