Abstract
In the structure of the title compound, C12H11N3O3·H2O, the dihedral angle formed by the benzene and isoxazole rings is 2.03 (8)°. The molecular conformation is stabilized by an intramolecular O—H⋯N hydrogen bond. In the crystal structure, molecules are linked into a three-dimesional network by intermolecular N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds, and by π–π stacking interactions involving adjacent benzene and isoxazole rings [centroid–centroid separation = 3.663 (2) Å].
Highlights
In the structure of the title compound, C12H11N3O3ÁH2O, the dihedral angle formed by the benzene and isoxazole rings is 2.03 (8)
The molecular conformation is stabilized by an intramolecular O—HÁ Á ÁN hydrogen bond
Molecules are linked into a three-dimesional network by intermolecular N—HÁ Á ÁO, O—HÁ Á ÁN and O— HÁ Á ÁO hydrogen bonds, and by – stacking interactions involving adjacent benzene and isoxazole rings [centroid– centroid separation = 3.663 (2) A ]
Summary
Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.003 A; R factor = 0.032; wR factor = 0.092; data-to-parameter ratio = 7.9. In the structure of the title compound, C12H11N3O3ÁH2O, the dihedral angle formed by the benzene and isoxazole rings is 2.03 (8). The molecular conformation is stabilized by an intramolecular O—HÁ Á ÁN hydrogen bond. Molecules are linked into a three-dimesional network by intermolecular N—HÁ Á ÁO, O—HÁ Á ÁN and O— HÁ Á ÁO hydrogen bonds, and by – stacking interactions involving adjacent benzene and isoxazole rings [centroid– centroid separation = 3.663 (2) A ]. For the synthesis of the title compound, see: Jin et al (2008). See: Allen et al (1987).
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