Synthesis,Crystal and Calculated Structure,and Biological Activity of 2-((6-Bromo-2-methoxyquinolin-3-yl) (phenyl)methyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one |
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| Authors: | Yue-Fei Bai Lei Yuan Yu Chen Li-Juan Wang Chao Wang Tie-Min Sun |
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| Institution: | (1) Key Laboratory of Original New Drug Design & Discovery Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, 110016, People’s Republic of China;(2) School of Vocational and Technical, Shenyang Pharmaceutical University, Shenyang, 110026, People’s Republic of China;(3) State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130012, People’s Republic of China; |
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| Abstract: | Abstract The title compound, C25H21BrN2O3, was synthesized and structurally characterized by elemental analysis, IR, MS, 1H NMR and single crystal X-ray diffraction. The crystal is of orthorhombic system, space group Pbca with a = 11.706(2) ?, b = 18.038(4) ?, c = 20.369(4) ?, α = 90.00°, β = 90.00°, γ = 90.00°, V = 4301.0(15) ?3, Z = 8, Dc = 1.474 g/cm3, F (000) = 1952.0, μ(MoKα) = 1.941 mm−1, the final R
1 = 0.0670 and wR
2 = 0.2319 for reflections with I > 2σ(I). The crystal structure is stabilized by un-classical hydrogen-bonding C–H···O forming a three-dimensional network. The optimized
geometric bond lengths and bond angles obtained by using density functional theory have been compared with X-ray diffraction
values. In addition, the preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity. |
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