Abou Akoun, Sessouma Bintou, Djandé Abdoulaye, Saba Adama, Kakou-Yao Rita
Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o537-8. doi: 10.1107/S160053681200298X. Epub 2012 Jan 31.
In the title mol-ecule, C(20)H(18)O(4), 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 R(2) (2)(8) dimers formed via C-H⋯O inter-actions, and these dimeric aggregates are connected by C-H⋯π inter-actions.
在标题分子C(20)H(18)O(4)中,叔丁基取代基的三个甲基呈现旋转无序。每个甲基在三个位置上分裂,精制的位点占有率因子分别为0.711 (4)、0.146 (3)和0.144 (4)。苯甲酸酯基团的苯环相对于平面色烯环的二面角为60.70 (7)°[最大偏差 = 0.046 (2) Å]。晶体结构具有通过C-H⋯O相互作用形成的中心对称R(2) (2)(8)二聚体,并且这些二聚体聚集体通过C-H⋯π相互作用相连。