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[1-(3-Chloro­phen­yl)-1H-1,2,3-triazol-4-yl]methanol hemihydrate

The asymmetric unit of the title hydrate, C(9)H(8)ClN(3)O·0.5H(2)O, comprises two independent 1,2,3-triazole mol­ecules and a water mol­ecule of crystallization. The dihedral angles between the six- and five-membered rings in the 1,2,3-triazole mol­ecules are 12.71 (19) and 17.3 (2)°. The most signi...

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Detalles Bibliográficos
Autores principales: Boechat, Nübia, Ferreira, Maria de Lourdes G., Bastos, Monica M., Wardell, James L., Wardell, Solange M. S. V., Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3247347/
https://www.ncbi.nlm.nih.gov/pubmed/22219965
http://dx.doi.org/10.1107/S1600536811041560
Descripción
Sumario:The asymmetric unit of the title hydrate, C(9)H(8)ClN(3)O·0.5H(2)O, comprises two independent 1,2,3-triazole mol­ecules and a water mol­ecule of crystallization. The dihedral angles between the six- and five-membered rings in the 1,2,3-triazole mol­ecules are 12.71 (19) and 17.3 (2)°. The most significant different between them is found in the relative orientations of the terminal CH(2)OH groups with one being close to perpendicular to the five-membered ring [N—C—C—O torsion angle = 82.2 (5)°], while in the other mol­ecule, a notable deviation from a perpendicular disposition is found [torsion angle = −60.3 (5)°]. Supra­molecular chains feature in the crystal packing sustained by O—H⋯(O,N) inter­actions along the a-axis direction. The chains are connected via C—H⋯N inter­actions and the resultant layers stack along the b axis.