The N,N-diacetylaminobenzene group in the structure of 6-methyl-8-N,N-diacetylamino-2,4-bis(trichloromethyl)-1,3-benzdioxin |
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Authors: | Anne Irving Harry M. N. H. Irving |
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Affiliation: | (1) Department of Physical Chemistry, University of Cape Town, Rondebosch 7700 Cape Province, South Africa |
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Abstract: | Crystals of 6-methyl-8-N,N-diacetylamino-2,4-bis(trichloromethyl)-1,3-benzdioxin are triclinic, P¯1,Z=2,a=9.586(3),b=9.914(2),c=12.308(5) Å,=67.19(3),=71.95(3), =74.14(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 0.039 using 3038 reflections. The heterocyclic ring has an envelope conformation. Of thecis-CCl3 groups one CC13 group is pseudoequatorial while the –(CAr·C)CCl3 group is pseudoaxial. (CAr)O-C 1.405(4); (CAr·O)C-O 1.387(4) Å; CAr-C(Cax)-0 112.3(3); C(Cax)-O-C(Ceq) 116.1(2)°; (CAr)O-C-O-C(CAr)58.2(3)°. The configuration of the diacetylamino group (DAA) issyn-anti. The -systems of the DAA and of the aromatic ring are approximately orthogonal, the deviations from orthogonality probably being caused by an intermolecular bifurcated hydrogen bond, each such interaction involving two molecules only, between thesyn O(=C) of the DAA and both hydrogen atoms bonded to the heterocyclic ring in a molecule of the enantiomer. The geometry of the DAA-benzene fragment is compared with those found in the other three published X-ray structures containing this group. |
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