Abstract
The title molecule, C14H14O4, lies on a twofold rotation axis that bisects the central benzene ring, with only one half-molecule in the asymmetric unit. The pyranone systems adopt distorted twist- boat conformations, with the two methylene C atoms displaced by 0.537 (1) and 0.163 (2) Å from the best-fit plane through the remaining five C and O atoms (r.m.s. deviation = 0.073 Å). In the crystal, bifurcated C—H⋯(O,O) hydrogen bonds link pairs of adjacent molecules in an obverse fashion, stacking molecules along c. These contacts are further stabilized by very weak π–π interactions between adjacent benzene rings with centroid–centroid distances of 4.1951 (4) Å. Additional C—H⋯O contacts link these stacks, giving a three-dimensional network.
Highlights
The title molecule, C14H14O4, lies on a twofold rotation axis that bisects the central benzene ring, with only one halfmolecule in the asymmetric unit
Hydrogen bonds link pairs of adjacent molecules in an obverse fashion, stacking molecules along c. These contacts are further stabilized by very weak – interactions between adjacent benzene rings with centroid–centroid distances of
Symmetry codes: (ii) −x+3/2, y+1/2, −z+3/2; (iii) x, −y, z+1/2; (iv) −x+3/2, −y−1/2, −z+1
Summary
Key indicators: single-crystal X-ray study; T = 92 K; mean (C–C) = 0.001 Å; R factor =. 0.050; wR factor = 0.148; data-to-parameter ratio = 36.0. The title molecule, C14H14O4, lies on a twofold rotation axis that bisects the central benzene ring, with only one halfmolecule in the asymmetric unit. The pyranone systems adopt distorted twist- boat conformations, with the two methylene C atoms displaced by 0.537 (1) and 0.163 (2) Å from the best-fit plane through the remaining five C and O atoms Hydrogen bonds link pairs of adjacent molecules in an obverse fashion, stacking molecules along c These contacts are further stabilized by very weak – interactions between adjacent benzene rings with centroid–centroid distances of. Additional C—H O contacts link these stacks, giving a three-dimensional network
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