Please use this identifier to cite or link to this item:
https://doi.org/10.1107/S1600536810004289
DC Field | Value | |
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dc.title | N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea | |
dc.contributor.author | Dolzhenko, A.V. | |
dc.contributor.author | Tan, G.K. | |
dc.contributor.author | Koh, L.L. | |
dc.contributor.author | Dolzhenko, A.V. | |
dc.contributor.author | Chui, W.K. | |
dc.date.accessioned | 2014-10-16T08:35:03Z | |
dc.date.available | 2014-10-16T08:35:03Z | |
dc.date.issued | 2010 | |
dc.identifier.citation | Dolzhenko, A.V., Tan, G.K., Koh, L.L., Dolzhenko, A.V., Chui, W.K. (2010). N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea. Acta Crystallographica Section E: Structure Reports Online 66 (3) : o549-o550. ScholarBank@NUS Repository. https://doi.org/10.1107/S1600536810004289 | |
dc.identifier.issn | 16005368 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/94356 | |
dc.description.abstract | The title compound, [systematic name: ethyl ({[3-(4-methylphenyl)-1H-1,2,4- triazol-5-yl]amino}carbonothioyl)carbamate], C13H16N 5O2S, exists in the 3-aryl-5-thio-ureido-1H-1,2,4-triazole tautomeric form. The mol-ecular structure is stabilized by intra-molecular hydrogen bonding (N - H⋯S=C between the endocyclic N-bound H atom and the thio-ureido S atom, and N - H⋯O=C within the ethoxy-carbonyl-thio-urea unit), both arranged in an S(6) graph-set motif. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 6.59 (10)°. In the crystal structure, the mol-ecules form two types of centrosymmetric dimers connected by inter-molecular hydrogen bonds; in the first, the N - NH triazole sides of two mol-ecules are connected [R 2 2(6) graph-set motif] and the second is an N - H⋯S=C inter-action between the imide H atoms and the thio-carbonyl S atoms [R 2 2(8) graph-set motif]. Together, they form a network parallel to the (111) plane. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1107/S1600536810004289 | |
dc.source | Scopus | |
dc.subject | Data-to-parameter ratio = 15.9 | |
dc.subject | Mean σ(C-C) = 0.002 Å | |
dc.subject | R factor = 0.036 | |
dc.subject | Single-crystal X-ray study | |
dc.subject | T = 100 K | |
dc.subject | WR factor = 0.095 | |
dc.type | Article | |
dc.contributor.department | PHARMACY | |
dc.contributor.department | CHEMISTRY | |
dc.description.doi | 10.1107/S1600536810004289 | |
dc.description.sourcetitle | Acta Crystallographica Section E: Structure Reports Online | |
dc.description.volume | 66 | |
dc.description.issue | 3 | |
dc.description.page | o549-o550 | |
dc.identifier.isiut | 000275126500126 | |
Appears in Collections: | Staff Publications |
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