𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Crystal Structure and DFT Studies of a Triazole Derivative: 4-(2-Hydrobenzylideneamino) -3-(1,2,4-triazol-4-yl-methyl) 1H-1,2,4-triazole-5 (4H)-thione

✍ Scribed by LI, W; ZHANG, S; LIU, F; HOU, B


Book ID
123150042
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
479 KB
Volume
23
Category
Article
ISSN
1005-9040

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


4-Phenyl-3-[(1H-1,2,4-triazol-1-yl)­meth
✍ Jian, Fang-Fang ;Bai, Zheng-Shuai ;Li, Kai ;Xiao, Hai-Lian 📂 Article 📅 2005 🏛 International Union of Crystallography 🌐 English ⚖ 359 KB

Single-crystal X-ray study T = 295 K Mean '(C±C) = 0.003 A Ê R factor = 0.034 wR factor = 0.084 Data-to-parameter ratio = 12.8 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.

4-Amino-3-(1,2,4-triazol-1-yl)-1H-1,2,4-
✍ Xu, Liang-Zhong ;Yu, Guan-Ping ;Xu, Feng-Ling ;Li, Wei-Hua 📂 Article 📅 2005 🏛 International Union of Crystallography 🌐 English ⚖ 230 KB

In the molecule of the title compound, C 5 H 7 N 7 S, the essentially planar triazole ring and the 4-amino-5-mercapto-1,2,4-triazole moiety make a dihedral angle of 70.97 (5) . In the crystal structure, weak intermolecular N-HÁ Á ÁN and N-HÁ Á ÁS hydrogen bonds stabilize the packing.

4-(2-Hydroxy­benzyl­ideneamino)-3-(1H-1,
✍ Hu, Zhi-Qiang ;Shang, Yu-Qing ;Yu, Guan-Ping ;Li, Wei-Hua ;Xu, Liang-Zhong ;Hou, 📂 Article 📅 2005 🏛 International Union of Crystallography 🌐 English ⚖ 87 KB

In the title compound, C 12 H 11 N 7 OS, the dihedral angles made by the thione-substituted triazole ring with the other triazole ring and the benzene ring are 71.56 (2) and 47.89 (3) , respectively. Inter-and intramolcular hydrogen-bond interactions stabilize the structure.