Collect. Czech. Chem. Commun.
1990, 55, 2046-2051
https://doi.org/10.1135/cccc19902046
The crystal and molecular structure of (1R*, 3S*, 4R*, 6S*)-1,4-dimethyl-3,6-diphenyl-2,5,7-trioxabicyclo[2,2,1]heptane
Jiří Novotnýa, Jan Ondráčeka, Vladimír Stružkab and Bohumil Kratochvíla
a Department of Solid State Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6
b Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6
Abstract
The structure of 1,4-dimethyl-3,6-diphenyl-2,5,7-trioxabicyclo[2,2,1]heptane was solved by direct methods and anisotropically refined to a final R value 0.023 for 648 observed reflections (I > 3σ(I)) and 133 refined parameters. The symmetry of the structure corresponds to the P21212 space group with lattice parameters a = 16.857(2), b = 8.756(1), c = 5.245(1) Å. The unit cell contains two formula units. The molecule under study possesses twofold rotation axis, which passes through the O2 atom. The molecular structure found from X-ray data corresponds to 1H and 13C NMR spectroscopic results. Further IR spectrum and optical rotation value are included.
