Molecular structure elucidation and hydrogen bonding analysis of a pyrazolone derivative
Journal Title: Journal of Applied and Natural Science - Year 2011, Vol 3, Issue 1
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.
Authors and Affiliations
Rajnikant , Sarita Parihar, Sabeta Kohli, Sakshi Sharma, B. Narayana, S. Samshuddin
Keywords
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- EP ID EP126217
- DOI 10.31018/jans.v3i1.160
- Views 103
- Downloads 0
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