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2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.

ABSTRACT: 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?? inter-actions.

SUBMITTER: Abou A

PROVIDER: S-EPMC3275277 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

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2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.

Abou Akoun A Sessouma Bintou B Djandé Abdoulaye A Saba Adama A Kakou-Yao Rita R

Acta crystallographica. Section E, Structure reports online 20120131 Pt 2

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-actio ...[more]

PMID: 22347133

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