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Crystal structure of methyl 2-[5-(2-hy-droxy-phen-yl)-2H-tetra-zol-2-yl]acetate.

ABSTRACT: The title compound, C₁₀H₁₀N₄O₃, was synthesized by the esterification of hy-droxy-phenyl tetra-zole. There is an intra-molecular O-H?N hydrogen bond present involving the hy-droxy group and the tetra-zole ring. The tetra-zole ring is inclined to the phenol ring by 2.85?(13)°, while the methyl acetate group is almost normal to the tetra-zole ring, making a dihedral angle of 82.61?(14)°. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds, forming inversion dimers. Within the dimers, the phenol rings are linked by offset ?-? inter-actions [inter-centroid distance = 3.759?(2)?Å]. There are no further significant inter-molecular inter-actions present in the crystal. The hy-droxy group is disordered about positions 2 and 6 on the benzene ring, with a refined occupancy ratio of 0.531?(5):0.469?(5).

SUBMITTER: Lee SG

PROVIDER: S-EPMC5730263 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of methyl 2-[5-(2-hy-droxy-phen-yl)-2H-tetra-zol-2-yl]acetate.

Lee Seul Gi SG Ryu Ji Yeon JY Lee Junseong J

Acta crystallographica. Section E, Crystallographic communications 20171130 Pt 12

The title compound, C10H10N4O3, was synthesized by the esterification of hy-droxy-phenyl tetra-zole. There is an intra-molecular O-H⋯N hydrogen bond present involving the hy-droxy group and the tetra-zole ring. The tetra-zole ring is inclined to the phenol ring by 2.85 (13)°, while the methyl acetate group is almost normal to the tetra-zole ring, making a dihedral angle of 82.61 (14)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bo ...[more]

PMID: 29250426

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