Synthesis and Crystal Structure of 6-Cyclohexyl-8-methylphenanthridine

LUO Zai-Gang*, WEI Dan-Dan, PENG Cheng-Tong, LIU Chen-Fu* and CHEN Qi-Hua

Chin. J. Struct. Chem. 2021, 40, 1284-1290  DOI: 10.14102/j.cnki.0254-5861.2011-3158

October 15, 2021

phenanthridine, synthesis, crystal structure, HIV-1 integrase

ABSTRACT

The target compound IV (C20H21N) was synthesized through four-step reactions and structurally determined by single-crystal X-ray diffraction. The crystal of compound IV is in the orthorhombic system, space group Fdd2 with a = 41.178(19), b = 30.389(8), c = 4.8182(17) Å, β = 90°, C20H21N, Mr = 275.38, Dc = 1.213 g/cm3, V = 6029(4) Å3, Z = 16, F(000) = 2368, µ(MoKa) = 0.527 mm-1, T = 240(2) K, 2200 independent reflections with 1233 observed ones (I > 2σ(I)), R = 0.1285 and wR = 0.2589 with GOF = 1.050 (R = 0.2058 and wR = 0.3055 for all data). A one-dimensional interaction model of the title compound was formed by one kind of π-π interactions between the two phenyl rings of the adjacent molecules at upper and lower levels. The inhibition to the strand transfer process of HIV-1 integrase of the target compound was also evaluated.


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