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Z-1-Ethyl-2-nitro-l-butenyl-(4'-methyl)-phenyl sulfone, C13H17NO4S, Mr = 293.4, monoclinic space group P21/c, a = 12.194(7), b = 7.290(4), c = 16.532(14)Å, β = 103.4(2)°, V = 1429.5 Å3, Z = 4, Dc = 1.32 gcm-3, λ(Mo Kα) = 0.71069 Å, μ = 2.2 cm-1, F(000) = 600, T = 298 K, R = 0.030 for 1762 unique observed reflections with I > 1.0σ(I). A molecule has a cis-typed molecular structure having the form of "the substituted butene backbone, C-C(S)=C(NO2)-C, connecting to a sulfur atom with the methylbenzene ring and to a nitro group. The methylbenzene ring and the substituted butene moiety are nearly planar with the maximum deviations from their own molecular planes, 0.018 Å for the C(1) atom of the benzene group and 0.045 Å for the N atom of the NO2 group, respectively. The angles to the plane of the butene backbone are 88.5°from the plane of the methyl-benzene and 78.6°from the plane of the nitro group. Rotation of the nitro group from the butene plane seems to reduced contribution of resonance structure involving the nitro group, and resultant repulsion between the O(2) atom of SO2 and the O(3) atom of NO2 appears to be 2.894 Å longer than an expected van der Waals distance of 2.80 Å.
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