Research Article: 2-Oxo-2H-chromen-4-yl 4-tert-butyl­benzoate

Date Published: February 01, 2012

Publisher: International Union of Crystallography

Author(s): Akoun Abou, Bintou Sessouma, Abdoulaye Djandé, Adama Saba, Rita Kakou-Yao.


In the title mol­ecule, C20H18O4, the three methyl groups of the tert-butyl substituent show rotational disorder. Each methyl group is split over three positions, with refined site-occupation factors of 0.711 (4), 0.146 (3) and 0.144 (4). The benzene ring of the benzoate group is oriented at a dihedral angle of 60.70 (7)° with respect to the planar chromene ring [maximum deviation = 0.046 (2) Å]. The crystal structure features centrosymmetric R22(8) dimers formed via C—H⋯O inter­actions, and these dimeric aggregates are connected by C—H⋯π inter­actions.

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For the biological activities of coumarin derivatives, see: Ukhov et al. (2001 ▶); Abd Elhafez et al. (2003 ▶); Basanagouda et al. (2009 ▶); Liu et al. (2008 ▶); Trapkov et al. (1996 ▶); Vukovic et al. (2010 ▶); Emmanuel-Giota et al. (2001 ▶); Hamdi & Dixneuf (2007 ▶); Wang et al. (2001 ▶); Marchenko et al. (2006 ▶). For hydrogen-bond motifs, see: Bernstein et al. (1995 ▶).