The crystal structures of three 3-methyl-1H-1,2,4triazole-5-thiones, including a second polymorph of 4-[(E)-(5-bromo-2-hydroxybenzylidene)amino]-3methyl-1H-1,2,4-triazole-5(4H)-thione and a redetermination of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione

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dc.authoridAkkurt, Mehmet/0000-0003-2421-0929
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorManjula, Padmanabha S.
dc.contributor.authorSarojini, Balladka K.
dc.contributor.authorYathirajan, Hemmige S.
dc.contributor.authorAkkurt, Mehmet
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorGlidewell, Christopher
dc.date.accessioned2025-03-23T19:32:11Z
dc.date.available2025-03-23T19:32:11Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractThe structures of three 3-methyl-1H-1,2,4-triazole-5-thione derivatives are reported. The structure of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C3H6N4S, (I), has been redetermined with an improved model for the H atoms: the non-H atoms of (I) all lie on mirror planes in space group Pbcm, and the H atoms of the methyl group are disordered over two sets of reflection-related atomic sites having occupancy 0.5: two independent N-H center dot center dot center dot S hydrogen bonds link the molecules of compound (I) into complex sheets. The non-H atoms in the molecules of 4-[(E)-(3,4-dimethoxybenzylidene) amino]-3-methyl-1H-1,2,4-triazole- 5(4H)-thione, C12H14N4O2S, (II), despite lying in general positions are close to planar, with a dihedral angle between the two rings of 6.31 (10) degrees : the molecules of compound (II) are linked by a three-centre N-H center dot center dot center dot (O)2 hydrogen bond into a C(10) C(11)[ R12 (5)] chain of rings. A second polymorph of 4-[(E)-(5bromo- 2-hydroxy-5-bromobenzylidene) amino]-3-methyl-1H-1,2,4-triazole-5(4H)thione, C10H9BrN4OS, (III), has been identified; the non-H atoms are nearly coplanar with a dihedral angle between the two rings of 1.9 (4) degrees. There is an intramolecular O-H center dot center dot center dot N hydrogen bond and the molecules are linked by NH center dot center dot center dot S hydrogen bonds, forming centrosymmetric R-2(2) (8) dimers. Comparisons are made with some related structures.
dc.identifier.doi10.1107/S205698901501422X
dc.identifier.endpage+
dc.identifier.issn2056-9890
dc.identifier.pmid26396835
dc.identifier.scopus2-s2.0-84955498969
dc.identifier.scopusqualityN/A
dc.identifier.startpage1003
dc.identifier.urihttps://doi.org/10.1107/S205698901501422X
dc.identifier.urihttps://hdl.handle.net/11486/5436
dc.identifier.volume71
dc.identifier.wosWOS:000370079100051
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherInt Union Crystallography
dc.relation.ispartofActa Crystallographica Section E-Crystallographic Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectcrystal structures
dc.subject1H-1,2,4-triazole-5-thiones
dc.subjectpolymorphism
dc.subjecthydrogen bonding
dc.titleThe crystal structures of three 3-methyl-1H-1,2,4triazole-5-thiones, including a second polymorph of 4-[(E)-(5-bromo-2-hydroxybenzylidene)amino]-3methyl-1H-1,2,4-triazole-5(4H)-thione and a redetermination of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione
dc.typeArticle

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