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首页> 外文期刊>Journal of chemical crystallography >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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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

机译：2-（（6-溴-2-甲氧基喹啉-3-基）（苯基）甲基）-2,3,7,7a-四氢-3a，6-环氧异吲哚-1的合成，晶体及计算结构及生物学活性（6H）-一

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摘要

The title compound, C _(25)H _(21)BrN _2O _3, 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/cm ~3, 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 threedimensional 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.
机译：合成了标题化合物C _（25）H _（21）BrN _2O _3，并通过元素分析，IR，MS，1H NMR和单晶X射线衍射对其结构进行了表征。晶体为正交晶系，空间群Pbca的a = 11.706（2）α，b = 18.038（4）α，c = 20.369（4）α，α= 90.00°，β= 90.00°，γ= 90.00°， V ＝ 4301.0（15）？ 〜3，Z = 8，Dc = 1.474 g / cm〜3，F（000）= 1952.0，μ（MoKα）= 1.941 mm〜（-1），最终R _1 = 0.0670和wR _2 = 0.2319我>2σ（I）。晶体结构通过形成3维网络的非经典氢键C-H ... O得以稳定。通过使用密度泛函理论获得的最佳几何键长和键角已与X射线衍射值进行了比较。此外，初步生物学测试表明标题化合物具有抗分枝杆菌1180的活性。

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