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Title: N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea
Authors: Dolzhenko, A.V. 
Tan, G.K.
Koh, L.L. 
Dolzhenko, A.V. 
Chui, W.K. 
Keywords: Data-to-parameter ratio = 15.9
Mean σ(C-C) = 0.002 Å
R factor = 0.040
Single-crystal X-ray study
T = 100 K
WR factor = 0.102
Issue Date: 2010
Citation: Dolzhenko, A.V., Tan, G.K., Koh, L.L., Dolzhenko, A.V., Chui, W.K. (2010). N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea. Acta Crystallographica Section E: Structure Reports Online 66 (2) : o425-. ScholarBank@NUS Repository.
Abstract: The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol- 5-yl)carbamothio-yl]carbamate}, C12H13N5O 2S, exists in the 3-phenyl-5-thio-ureido-1H-1,2,4-triazole tautomeric form stabilized by intra-molecular hydrogen bonding between the endocyclic NH H atom and the thio-ureido S atom. The mol-ecular structure is also stabilized by intra-molecular N - H⋯O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxy-thio-urea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the molecules form two types of inversion dimers. Inter-molecular hydrogen bonds are arranged in R 2 2(6) and R 2 2(8) graph-set motifs, together forming a network parallel to (111).
Source Title: Acta Crystallographica Section E: Structure Reports Online
ISSN: 16005368
DOI: 10.1107/S1600536810002369
Appears in Collections:Staff Publications

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