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http://dx.doi.org/10.13160/ricns.2016.9.2.103

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)
Publication Information
Journal of Integrative Natural Science / v.9, no.2, 2016 , pp. 103-112 More about this Journal
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.
Keywords
Chromen; Pyran; Isoxazole; Single Crystal Structure; X-ray Diffraction;
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