Journal of Applied and Natural Science 3(1):34-37(2011)
X-ray structure analysis of 3-chloro-7-hydroxy-4- methyl-chroman-2-one
Sakshi Sharma, Sabeta Kohli and Rajnikant *
Laboratory for X-ray Crystallography, Post- Graduate Department of Physics, University of Jammu, Jammu Tawi - 180 006, INDIA
* Corresponding author. E-mail: firstname.lastname@example.org
Abstract : The title compound crystallizes in the monoclinic space group P2 1 /c, with unit cell parameters a= 7.7203(3), b=14.0481(4), c=8.9066(3) Å , β =112.858(5)º, V= 890.11(5) Å 3 and Z = 4. The structure has been solved by direct methods and the final R-factor is 0.0433 for 2832 unique reflections. The molecule, as such, is planar and the planarity is confirmed by the magnitude of dihedral angles between the two rings. Extensive Hydrogen-bonding has been observed and chlorine atom is responsible for the formation of trifurcated hydrogen-bond. Trifurcated hydrogen-bond plays a significant role in the design and synthesis of molecules having drug implications.
Keywords : Coumarin, Crystal structure, Direct methods, Hydrogen bonding, X-ray crystallography