1-(1-甲基-1H-咪唑-2-基)-4-苯基-1H-1,2,3-三唑二水合物的晶体结构

Haslinger Simone, Laus Gerhard, Wurst Klaus, Schottenberger Herwig

University of Innsbruck, Faculty of Chemistry and Pharmacy, Innrain 80, 6020 Innsbruck, Austria.

Acta Crystallogr E Crystallogr Commun. 2015 Nov 14;71(Pt 12):o945-6. doi: 10.1107/S2056989015020721. eCollection 2015 Dec 1.

The title compound, C12H11N5·2H2O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide-alkyne cyclo-addition from 2-azido-1-methyl-imidazole and phenyl-ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water mol-ecules are connected into [010] chains by O-H⋯O hydrogen bonds, while O-H⋯N hydrogen bonds connect the water mol-ecules to the organic mol-ecules, generating corrugated (100) sheets.

标题化合物C₁₂H₁₁N₅·2H₂O以二水合物形式结晶，通过2-叠氮基-1-甲基咪唑与苯乙炔经铜（I）催化的叠氮-炔环加成反应制得。中心三唑环（均方根偏差 = 0.004 Å）与悬垂咪唑环（均方根偏差 = 0.006 Å）和苯环之间的二面角分别为12.3 (2)°和2.54 (19)°。在晶体中，水分子通过O—H⋯O氢键连接成[010]链，而O—H⋯N氢键将水分子与有机分子相连，形成波纹状的（100）片层。