The title molecule crystallizes in space group P21/c, with a = 7.2705(20), b = 10.825(3), c = 12.790(5) Å β = 93.51(3)°and Z = 4. The solid phase 13C NMR spectrum is discussed in relation to that obtained in solution. A dideuterio derivative has been synthesized to aid in the spectral assignments. Conformational preferences of the 10-membered ring in the solid state are compared with results of molecular mechanics calculations using MM2 and quantum mechanical methods employing the AM1 approach.

Additional Metadata
Keywords Conformation, Crown ether analog
Persistent URL dx.doi.org/10.1016/S0022-2860(96)09439-2
Journal Journal of Molecular Structure
Citation
Buchanan, G.W, Gerzain, M., Bensimon, C., Ellen, R., & Reynolds, V.M. (1997). Stereochemistry of oxygenated 10-membered rings: X-ray crystal structure, theoretical calculations and 1H and 13C NMR studies of benzo-10-crown-3 ether in solution and in the solid phase. Journal of Molecular Structure, 404(3), 307–317. doi:10.1016/S0022-2860(96)09439-2