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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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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 |
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. |
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