2-Methyl-3-(10H-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
نویسندگان
چکیده
In the title compound, C21H11N5S, the pheno-thia-zine unit has a butterfly structure, and the central six-membered ring adopts a boat conformation. The dihedral angle between the benzene rings is 127.64 (6)°, which is smaller than those reported for similar compounds because of the steric repulsion between the pheno-thia-zine and its tetra-cyano-1,3-butadiene substituent. The di-cyano-vinyl groups are almost orthogonal to one another, making a dihedral angle of 80.58 (6)°. In the crystal, the mol-ecules are aligned along the b axis. Four kinds of weak C-H⋯N inter-actions are recognized, one of which connects the mol-ecules into a one-dimensional array and the remaining three link these arrays.
منابع مشابه
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Ab initio G2M(MP2)//B3LYP/6-311G** calculations have been performed to investigate the reaction mechanism of photodissociation of buta-1,2- and -1,3-dienes and but-2-yne after their internal conversion into the vibrationally hot ground electronic state. The detailed study of the potential-energy surface was followed by microcanonical RRKM calculations of energy-dependent rate constants for indi...
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عنوان ژورنال:
دوره 69 شماره
صفحات -
تاریخ انتشار 2013