Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
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Crystal Structure Analysis of Methyl 8-bromo-3-phenyl-5a,9a-dihydro-3H-chromen [4,3-c][1,2] isoxazole-3a(4H)-carboxylate

  • Malathy, P. (CAS in Crystallography and Biophysics, University of Madras) ;
  • Sharmila, P. (Department of Physics, Presidency College) ;
  • Srinivasan, J. (Department of Organic Chemistry, University of Madras) ;
  • Manickam, Bakthadoss (Department of Organic Chemistry, University of Madras) ;
  • Aravindhan, S. (Department of Physics, Presidency College)
  • Received : 2016.05.02
  • Accepted : 2016.06.25
  • Published : 2016.06.30
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Abstract

The crystal structure of the potential active Methyl 8-bromo-3-phenyl-5a,9a-dihydro-3H-chromen [4,3-c][1,2] isoxazole-3a(4H)-carboxylate ($C_{18}H_{15}BrNO_4$) has been determined from single crystal X-ray diffraction technique. The title compound crystallizes in the triclinic space group Pī with unit cell dimension a=8.3129 (3) ${\AA}$, b=9.5847 (4) ${\AA}$ and c=11.1463(4) ${\AA}$ [${\alpha}=98.457(3)^{\circ}$, ${\beta}=102.806(2)^{\circ}$ and ${\gamma}=105.033(5)^{\circ}$]. Single crystals suitable for X-ray diffraction were obtained by slow evaporation method, the isoxazole and six membered pyran rings adopts envelope conformation. In the crystal, molecules are linked via pairs of inter molecular $C-H{\ldots}O$ hydrogen bonds to form dimmers.

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References

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