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[1-(3-Chloro-phen-yl)-1H-1,2,3-triazol-4-yl]methanol hemihydrate.

ABSTRACT: 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 mol-ecules and a water mol-ecule of crystallization. The dihedral angles between the six- and five-membered rings in the 1,2,3-triazole mol-ecules 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 mol-ecule, a notable deviation from a perpendicular disposition is found [torsion angle = -60.3?(5)°]. Supra-molecular chains feature in the crystal packing sustained by O-H?(O,N) inter-actions along the a-axis direction. The chains are connected via C-H?N inter-actions and the resultant layers stack along the b axis.

SUBMITTER: Boechat N 

PROVIDER: S-EPMC3247347 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

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[1-(3-Chloro-phen-yl)-1H-1,2,3-triazol-4-yl]methanol hemihydrate.

Boechat Nübia N   Ferreira Maria de Lourdes G Mde L   Bastos Monica M MM   Wardell James L JL   Wardell Solange M S V SM   Tiekink Edward R T ER  

Acta crystallographica. Section E, Structure reports online 20111012 Pt 11

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 mol-ecules and a water mol-ecule of crystallization. The dihedral angles between the six- and five-membered rings in the 1,2,3-triazole mol-ecules 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)°],  ...[more]

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