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The Crystal and Molecular Structure of Z-3-P-Tolylthio-4-Nitro-3-Hexene
The Crystal and Molecular Structure of Z-3-P-Tolylthio-4-Nitro-3-Hexene
Journal of the Korean Chemical Society. 1990. Mar, 34(2): 130-135
  • Published : March 00, 1990
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Jung Tae, An
Gene B. Carpenter, -

Abstract
The title compound (C13H17NO2S) is monoclinic, space group P21/a, with a = 13.756 (3), b = 9.310(4), c = 21.305(3) $\AA$, $\beta$ = 95.0��, Z = 8, V = 2718.11 $\AA$3, Dc = 1.23$g��{\cdot}cm-3$, (Mo k$\alpha$) = 0.71069$\AA$,$\mu$ = 2.18 cm-1, F(000) = 1071.86, T = 298, R = 0.085 for 2935 unique observed reflections with I >2.0$\sigma$(I). The structure was solved by direct methods. The C-H bond lengths and the methyl groups are fixed and refined as their ideal geometry by allowing to ride on the parent atoms. Both molecules A and B have almost same structures except for two terminal ethyl groups. The ethylene-like skeleton including the nitro group in one molecule is nearly perpendicular to the plane of the methylbenzene group and two ethyl groups form a cis-type structure which has the dfferent orientations between two molecules; in the molecule A, two terminal methyl groups being the opposite directional arrangement against the plane of its skeleton, while in the B, with the same directional structure from its plane. The molecules in the crystal are packed together by non-bonded van der Waals forces.