Abstract
6-Nitro-2,4-bis(trichloromethyl)-1,3-benzdioxin is triclinic,P¯1;a=6.604(2),b=7.678(6),c=15.201(4) Å; α=91.57(5),β=99.39(2), γ=90.50(5)°;Z=2. 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 0.035 using 2092 reflections.
The molecule consists of a heterocycle in a distorted screw boat conformation fused to a significantly nonplanar aromatic ring. One-CCl3 group is pseudoequatorial while the (Ar-C)CCl3 group is pseudoaxial. The CAr-C-O-C side of the ring is much flatter than the CAr-CAr-O-C side, the distortion being caused by the necessity of the-CaxCl3 group to bend away from the heterocycle. C-Ceq 1.532(4) Å; C-Cax 1.550(4) Å; C-C(Cax)-O 113.0(3)°; C(Cax)-O-C(Ceq) 115.5(2)°.
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Irving, A., Irving, H.M.N.H. Structure and conformation of 6-nitro-2,4-bis(trichloromethyl)-1,3-benzdioxin: X-ray crystallographic determination. Journal of Crystallographic and Spectroscopic Research 16, 703–711 (1986). https://doi.org/10.1007/BF01181254
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DOI: https://doi.org/10.1007/BF01181254