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.

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Keywords Conformation, Crown ether analog
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Journal Journal of Molecular Structure
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