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Synthesis and crystal structure of 3,5,9,11-tetraacetyl-14-oxo-1,3,5,7,9,11-hexaazapentacyclo[5.5.3.02,6.04,10.08,12]pentadecane

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Crystals of 3,5,9,11-tetraacetyl-14-oxo-1,3,5,7,9,11-hexaazapentacyclo[5.5.3.02,6.04,10 .08,12]pentadecane, a new hexaazaisowurtzitane derivative, were obtained from a condensation reaction of 2,6,8,12-tetraacetyl-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05,9.03,11] dodecane with aqueous formaldehyde and subsequent crystallization of the product from aqueous acetone. X-ray diffraction analysis at room temperature indicates that the compound crystallizes in monoclinic system, space group P21/n with a = 9.4564(15), b = 14.184(2), c = 13.334(2) Å, β = 107.671(4)°, V = 1704.1(5) Å3, Z = 4, D calc = 1.475 g/cm3, F(000) = 800, μ(MoK) = 0.112 mm−1, and final R 1 = 0.0505, wR 2 = 0.1215 for observed reflections 2641 (I > 2σ(I)). The ether link (C–O–C) forms two heptacyclic rings with the N, C atoms in the cage respectively. The results of elemental analysis, IR and NMR spectroscopy are included.

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  1. School of Material Science and Engineering, Beijing Institute of Technology, Beijing, 100081, P.R. China

    Chenghui Sun & Xinqi Zhao

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  1. Chenghui Sun
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  2. Xinqi Zhao
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Correspondence to Xinqi Zhao.

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Sun, C., Zhao, X. Synthesis and crystal structure of 3,5,9,11-tetraacetyl-14-oxo-1,3,5,7,9,11-hexaazapentacyclo[5.5.3.02,6.04,10.08,12]pentadecane. J Chem Crystallogr 36, 255–258 (2006). https://doi.org/10.1007/s10870-005-9012-1

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