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5,6-Dimethyl-1,2,9,10-tetra-hydro-pyrano[3,2-f]chromene-3,8-dione.

ABSTRACT: The title mol-ecule, C(14)H(14)O(4), lies on a twofold rotation axis that bis-ects the central benzene ring, with only one half-mol-ecule in the asymmetric unit. The pyran-one systems adopt distorted twist- boat conformations, with the two methyl-ene 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 mol-ecules in an obverse fashion, stacking mol-ecules along c. These contacts are further stabilized by very weak ?-? inter-actions 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.

SUBMITTER: Goswami SK 

PROVIDER: S-EPMC3394011 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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5,6-Dimethyl-1,2,9,10-tetra-hydro-pyrano[3,2-f]chromene-3,8-dione.

Goswami Shailesh K SK   Hanton Lyall R LR   McAdam C John CJ   Moratti Stephen C SC   Simpson Jim J  

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

The title mol-ecule, C(14)H(14)O(4), lies on a twofold rotation axis that bis-ects the central benzene ring, with only one half-mol-ecule in the asymmetric unit. The pyran-one systems adopt distorted twist- boat conformations, with the two methyl-ene 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 mol-ecules in an obverse fashion  ...[more]

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