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Anisole at 100 K: the first crystal structure determination
Author(s) -
Seidel Rüdiger W.,
Goddard Richard
Publication year - 2015
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229615012553
Subject(s) - anisole , crystallography , stacking , molecule , crystal structure , chemistry , ether , aryl , crystal (programming language) , alkyl , stereochemistry , materials science , organic chemistry , computer science , programming language , catalysis
The simplest alkyl aryl ether, anisole (methoxybenzene), C 7 H 8 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 P 2 1 / c with two molecules in the asymmetric unit ( Z ′ = 2). Both crystallographically distinct molecules adopt a virtually flat ( C s ‐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.