Shi, Xiu-dong; Ge, Bing-chen; Xu, Jiang-ping; Zhou, Zhong-zhen published the artcile< Synthesis, crystal structure and antitumor activity of 6-chloro-1-((6-chloropyridin-3-yl)methyl)-3-phenyl-1H-benzofuro[3,2-c]pyrazole>, Computed Properties of 22717-55-1, the main research area is benzofuropyrazole preparation crystal structure antitumor activity.
The title compound 6-chloro-1-((6-chloropyridin-3-yl)methyl)-3-phenyl-1H-benzofuro[3,2-c]pyrazole (I, C21H13Cl2N3O, Mr = 394.26) was synthesized and characterized by elemental anal., 1H NMR, 13C NMR and X-ray single-crystal diffraction. The structure reveals that the crystal belongs to the triclinic system, space group P1 with a = 7.8829(8), b = 10.3281(10), c = 11.7615(12)Å, α = 83.5552(2), β = 79.921(2), γ = 70.189(2) degree, V = 885.54(15)Å3, Z = 2, Dc = 1.479 g/cm3, μ = 0.383 mm-1, F(000) = 404, R = 0.0538 and wR = 0.1335 for 2453 observed reflections with I>2σ(I). The result revealed that the crystal structure of the title compound I was stabilized by three C-Cl···π interactions and π···πstacking interaction. In addition, the preliminary investigation showed that I exhibited remarkably good antitumor activity against the MCF-7 and A549 cell lines.
Chinese Journal of Structural Chemistry published new progress about Antitumor agents. 22717-55-1 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Computed Properties of 22717-55-1.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics