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1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate

, : 1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate. Acta Crystallographica. Section C, Crystal Structure Communications 64(Pt 8): O456-O458

The molecular structure of the title triester compound, C(17)H(20)O(8), consists of a benzodioxole fused-ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room temperature as interdigitated bilayers of triester molecules, with short O...H contacts from the methylene H atoms of benzodioxole to the carbonyl O atom of the ethoxycarbonylmethyl group and to a ring O atom of the benzodioxole group of a neighboring molecule within the bilayer. The persistence of these short C-H...O interactions from the activated H atoms of the benzodioxole ring at both 100 and 300 K indicate that they help provide the stabilization necessary for crystallization from the oil.


PMID: 18682658

DOI: 10.1107/S0108270108021392

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