Journal of Applied and Natural Science 3(1):86-89(2011)
Molecular structure elucidation and hydrogen bonding analysis of a pyrazolone derivative
Rajnikant † # , Sarita Parihar † , Sabeta Kohli † , Sakshi Sharma † , B. Narayana * and S. Samshuddin *
† Laboratory for X-ray Crystallography, Post- Graduate Department of Physics, University of Jammu, Jammu Tawi - 180 006, INDIA
*Department of Studies in Chemistry, University of Mangalore, Mangalagangotri, Mangalore- 574 199, INDIA
# Corresponding author . E-mail: firstname.lastname@example.org
Abstract : The title compound crystallizes in the monoclinic crystal system with space group P2 1 /c having unit cell parameters: a=7.6329(4), b=7.8137(4), c=28.0651(14) Å, β =95.995 o. The structure converges to a final R-value of 0.0563. The two C-N bonds in Ring B are puckered as the torsion around these bonds is 29.67(2) o and -18.49(2) o , respectively. The two methyl carbons as well as the oxygen atom of the central N-containing five-membered ring (B) are significantly deviated from their mean positions. The magnitude of dihedral angle between the phenyl ring A and B is 133.09(1) o while it is 170.43(1) o between ring B and the phenyl ring C. This indicates that the molecule adopts a non-planar configuration. The crystal structure is stabilized by few C-H…O and C-H…N inter and intramolecular hydrogen interactions.
Keywords : Crystal structure, Pyrazolone, Dihedral angle, Hydrogen bonding