Abstract
The asymmetric unit of the title hydrate, C9H8ClN3O·0.5H2O, 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 CH2OH 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.
Highlights
The asymmetric unit of the title hydrate, C9H8ClN3O0.5H2O, comprises two independent 1,2,3-triazole molecules and a water molecule of crystallization
H atoms treated by a mixture of independent and constrained refinement max = 0.41 e Å3
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)
Summary
Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos, Departamento de Sintese Organica, Manguinhos, 21041-250 Rio de Janeiro, RJ, Brazil, bCentro de Desenvolvimento Tecnológico em Saúde (CDTS), Fundação Oswaldo Cruz (FIOCRUZ), Casa Amarela, Campus de Manguinhos, Av. Brasil 4365, 21040-900 Rio de Janeiro, RJ, Brazil, cCHEMSOL, 1 Harcourt Road, Aberdeen AB15 5NY, Scotland, and dDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia. R factor = 0.064; wR factor = 0.163; data-to-parameter ratio = 14.3
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