Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 1 (January 2006)

organic compounds

sk1889 scheme

Acta Cryst. (2006). C62, o26-o29 [ doi:10.1107/S0108270105038631 ]

Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K

T. R. A. Vasconcelos, M. V. N. de Souza, S. M. S. V. Wardell, J. L. Wardell, J. N. Low and C. Glidewell

Abstract: Molecules of methyl 3,5-dinitrobenzoate, C₈H₆N₂O₆, are linked into C(7) chains by a single nearly linear C-HO hydrogen bond, but there are no direction-specific interactions in the structure of isopropyl 3,5-dinitrobenzoate, C₁₀H₁₀N₂O₆. In benzyl 3,5-dinitrobenzoate, C₁₄H₁₀N₂O₆, the molecules are linked by four independent C-HO hydrogen bonds into a complex three-dimensional framework structure, in which it is possible to identify simple substructures in the form of cyclic centrosymmetric dimers, double helices and sextuple helices.

Formula: C₈H₆N₂O₆, C₁₀H₁₀N₂O₆ and C₁₄H₁₀N₂O₆


	Structure factor file (CIF format) (101.8 kbytes) [ doi:10.1107/S0108270105038631/sk1889Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (127.5 kbytes) [ doi:10.1107/S0108270105038631/sk1889IIsup3.hkl ] Contains datablock II

	Structure factor file (CIF format) (147.3 kbytes) [ doi:10.1107/S0108270105038631/sk1889IIIsup4.hkl ] Contains datablock III

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