Acta Crystallographica Section B

Structural Science

Volume 67, Part 2 (April 2011)

research papers

Acta Cryst. (2011). B67, 155-162    [ doi:10.1107/S0108768111001169 ]

Predicted and experimental crystal structures of ethyl-tert-butyl ether

S. M. Hammer, E. Alig, L. Fink and M. U. Schmidt

Abstract: Possible crystal structures of ethyl-tert-butyl ether (ETBE) were predicted by global lattice-energy minimizations using the force-field approach. 33 structures were found within an energy range of 2 kJ mol-1 above the global minimum. Low-temperature crystallization experiments were carried out at 80-160 K. The crystal structure was determined from X-ray powder data. ETBE crystallizes in C2/m, Z = 4, with molecules on mirror planes. The ETBE molecule adopts a trans conformation with a (CH3)3C-O-C-C torsion angle of 180°. The experimental structure corresponds with high accuracy to the predicted structure with energy rank 2, which has an energy of 0.54 kJ mol-1 above the global minimum and is the most dense low-energy structure. In some crystallization experiments a second polymorph was observed, but the quality of the powder data did not allow the determination of the crystal structure. Possibilities and limitations are discussed for solving crystal structures from powder diffraction data by real-space methods and lattice-energy minimizations.

Keywords: structure prediction; lattice-energy minimization; force-field methods; X-ray powder diffraction.

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[ doi:10.1107/S0108768111001169/og5046sup3.txt ]
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[ doi:10.1107/S0108768111001169/og5046sup4.pdf ]
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