叶姣, 谢选青, 李康明
Feb 13, 2015
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Journal
Chinese Journal of Structural Chemistry
Abstract
The title compound, 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-(2-hydroxy-3,5-diiodinebenzyl)thiazol-2-amine, was synthesized via the reduction of 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-benzylidene-thiazol-2-amine with Na BH4, and its crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 7.91944(19), b = 10.5250(3), c = 24.4985(6) , Z = 4, V = 2041.66(9) 3, Mr = 599.22, Dc = 1.949 Mg/m3, S = 1.120, μ = 3.203 mm-1, F(000) = 1152, the final R = 0.0283 and wR = 0.0592 for 3490 observed reflections(Ⅰ 2σ(Ⅰ)). X-ray analysis displays that the crystal water takes part in three intermolecular hydrogen bonds of O(2)–H(2A)···O(1), O(2)–H(2B)···N(1) and N(5)–H(5)···O(2), and an octatomic ring is formed via intramolecular hydrogen bond of O(1)–H(1A)···N(4). Furthermore, the Ⅰ···Ⅰ contacts are involved in stabilizing the overall three-dimensional network structure. The preliminary biological test shows the title compound has good antitumor activity with the IC50 value of 26 μM against the Hela cell line.