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http://dx.doi.org/10.13160/ricns.2015.8.4.250

Crystal Structure Analysis of 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile  

Malathy, P. (CAS in Crystallography and Biophysics, University of Madras)
Ganapathy, Jagadeesan (Department of Physics, Presidency College)
Srinivasan, J. (Department of Organic Chemistry, University of Madras)
Manickam, Bakthadoss (Department of Organic Chemistry, University of Madras)
Publication Information
Journal of Integrative Natural Science / v.8, no.4, 2015 , pp. 250-257 More about this Journal
Abstract
The crystal structure of the potential active 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile ($C_{19}H_{16}N_2O_2$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=6.6869 (8) ${\AA}$, b=15.8326 (19) ${\AA}$ and c= 15.237 (2) ${\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=100.663^{\circ}$ and ${\gamma}=90^{\circ}$]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...N and C-H...O hydrogen bond interaction.
Keywords
Chromene; Nitrile; Pyran; Single Crystal Structure; X-ray Diffraction;
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