Anisole at 100 K: the first crystal structure determination

作者：Seidel Ruediger W; Goddard Richard

来源：Acta Crystallographica Section C-Structural Chemistry, 2015, 71(8): 664-+.

DOI：10.1107/S2053229615012553

<jats:p>The simplest alkyl aryl ether, anisole (methoxybenzene), C<jats:sub>7</jats:sub>H<jats:sub>8</jats:sub>O, 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<jats:italic>P</jats:italic>2<jats:sub>1</jats:sub>/<jats:italic>c</jats:italic>with two molecules in the asymmetric unit (<jats:italic>Z</jats:italic>′ = 2). Both crystallographically distinct molecules adopt a virtually flat (<jats:italic>C</jats:italic><jats:sub>s</jats:sub>-symmetric) conformation. The arrangement of the molecules in the solid state appears to be governed by close packing. No face-to-face π–π stacking of the molecules is observed, but rather edge-to-face interactions result in a herringbone packing motif.</jats:p>

• 出版日期2015-8