Crystal Structure of 3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c] isoxazole-3a-carbonitrile

M. Sivakumara; G. Suresh; K. Vetrikumaran; S. Aravindhan

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Crystal Structure of 3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c] isoxazole-3a-carbonitrile

机译：3-苯基-3a，4-二氢-3H-chromeno [4,3-c]异恶唑-3a-腈的晶体结构

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Single crystals of 3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-carbonitrile were grown by slow evaporation method at room temperature. Single crystal x-ray diffraction analysis reveals that the title compound crystallizes in Monoclinic system with space group P21/c and the calculated lattice parameters are a=10.4380(7)Å, b=6.5517(4)Å, c=19.9654(13)Å, α=90°, β=102.308(2)° and γ= 90°. In the title compound the five membered ring isoxazole adopts envelope conformation. The crystal packing of the compound is through weak C-H...N and C-H…π intermolecular interactions in addition to van der Waals forces.

机译：通过缓慢蒸发法在室温下生长3-苯基-3a，4-二氢-3H-铬[4,3-c]异恶唑-3a-腈的单晶。单晶x射线衍射分析显示标题化合物在单斜晶系空间群P21 / c中结晶，计算出的晶格参数为a = 10.4380（7）Å，b = 6.5517（4）Å，c = 19.9654（13） Å，α= 90°，β= 102.308（2）°和γ= 90°。在标题化合物中，五元环异恶唑采用包膜构象。该化合物的晶体堆积是通过范德华力之外的弱C-H ... N和C-H…π分子间相互作用实现的。

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《Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry》 |2016年第5期|共9页
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M. Sivakumara; G. Suresh; K. Vetrikumaran; S. Aravindhan;
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Crystal Structure of 3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c] isoxazole-3a-carbonitrile

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