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Anisole at 100 K: the first crystal structure determination

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Seidel,  Rüdiger W.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Goddard,  Richard
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Seidel, R. W., & Goddard, R. (2015). Anisole at 100 K: the first crystal structure determination. Acta Crystallographica, Section C: Crystal Structure Communications, 71(8), 664-666. doi:10.1107/S2053229615012553.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-72DF-0
Abstract
The simplest alkyl aryl ether, anisole (methoxybenzene), C7H8O, is a feedstock chemical and is widely used in the pharmaceutical industry. The structure of anisole at 100 K, as determined by single-crystal X-ray analysis, is reported. A crystal (m.p. 236 K) suitable for X-ray diffraction was obtained from the melt. The title compound crystallizes in the centrosymmetric space group P21/c with two molecules in the asymmetric unit (Z' = 2). Both crystallographically distinct molecules adopt a virtually flat (Cs-symmetric) conformation. The arrangement of the molecules in the solid state appears to be governed by close packing. No face-to-face – stacking of the molecules is observed, but rather edge-to-face interactions result in a herringbone packing motif.