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Crystal and molecular structure of 6-nitro-1,3-benzdioxin: Comparison with the molecular structures of the 2,4-bis(dichloromethyl) and 2,4-bis(trichloromethyl) derivatives

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Abstract

6-Nitro-1,3-benzdioxin is orthorhombic,Pbca,a=7.278(4),b=19.292(3),c=10.978(1) Å,Z=8. The structure was solved by direct methods from data collected at room temperature on an Enraf-Nonius CAD4 diffractometer and refined by least squares to a finalR value of 0.041 using 725 reflections. Some parameters associated with the heterocycle are torsion angle (CAr)O-C-O-C(CAr) 69.1(4)°; bond lengths CAr-O 1.362(3), (CAr)O-C 1.434(5), (CAr.O)C-O 1.377(5), O-C(CAr) 1.431(5), C-CAr 1.501(5) Å; bond angles CAr-O-C 113.5(3), O-C-O 111.5(3), C-O-C(CAr) 110.3(3), O-C-CAr 109.9(3)°;Hax⋯Hax 2.52(5) Å.

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Authors and Affiliations

  1. Department of Physical Chemistry, University of Cape Town, Rondebosch 7700 Cape Province, South Africa

    Anne Irving & Harry M. N. H. Irving

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  1. Anne Irving
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  2. Harry M. N. H. Irving
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Irving, A., Irving, H.M.N.H. Crystal and molecular structure of 6-nitro-1,3-benzdioxin: Comparison with the molecular structures of the 2,4-bis(dichloromethyl) and 2,4-bis(trichloromethyl) derivatives. Journal of Crystallographic and Spectroscopic Research 18, 189–196 (1988). https://doi.org/10.1007/BF01181910

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  • DOI: https://doi.org/10.1007/BF01181910

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