title: Anisole at 100 K: the first crystal structure determination.
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 P2(1)/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 π-π stacking of the molecules is observed, but rather edge-to-face interactions result in a herringbone packing motif.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Rüdiger W
authors.initials: RW
authors.lastname: Seidel
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
authors.forename: Richard
authors.initials: R
authors.lastname: Goddard
mesh_terms: D000840:Anisoles / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D015394:Molecular Structure; D014961:X-Ray Diffraction
chemical_list: D000840:Anisoles; C060998:anisole
keywords: alkyl aryl ether; anisole; crystal structure; dense crystal packing; feedstock chemical; hydrogen bonding; in situ crystal growth; methoxybenzene