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5-Hydr-oxy-2-methyl-4H-pyran-4-one.

ABSTRACT: The title compound, C(6)H(6)O(3), is a member of the pyrone family. The mol-ecules are planar (r.m.s. deviation of the asymmetric unit is 0.0248?Å, whereas that of the dimer is 0.0360?Å) and they are dimerized due to inter-molecular O-H?O hydrogen bonds. The dimers are connected to each other through hydrogen bonds involving the CH(3) group and the hydr-oxy O atom. There are ?-? inter-actions between the centroids of the pyrone rings at a distance of 3.8552?(13)?Å. A C-H?? inter-action also exists between the carbonyl group and the centroid CgA of the pyrone ring, with O?CgA = 3.65?(1)?Å and C?CgA = 4.363?(2)?Å.

SUBMITTER: Shaheen MA 

PROVIDER: S-EPMC2968215 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

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5-Hydr-oxy-2-methyl-4H-pyran-4-one.

Shaheen Muhammad Ashraf MA   Hartinger Christian G CG   Tahir M Nawaz MN   Shafiq Ahmad Awan AA   Keppler Bernhard K BK  

Acta crystallographica. Section E, Structure reports online 20090131 Pt 2

The title compound, C(6)H(6)O(3), is a member of the pyrone family. The mol-ecules are planar (r.m.s. deviation of the asymmetric unit is 0.0248 Å, whereas that of the dimer is 0.0360 Å) and they are dimerized due to inter-molecular O-H⋯O hydrogen bonds. The dimers are connected to each other through hydrogen bonds involving the CH(3) group and the hydr-oxy O atom. There are π-π inter-actions between the centroids of the pyrone rings at a distance of 3.8552 (13) Å. A C-H⋯π inter-action also exis  ...[more]

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