J. Schlenker, R. Staples
Dec 1, 2002
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Abstract
C7H8N2O, monoclinic, Ρ12,/η1 (No. 14), a = 8.8355(9) Â, b = 7.4643(7) Â, c = 10.428(1)À,/? = 99.202(2)°, V = 678.9 À, Z = 4, R g f F ) = 0.058, wRntfF) = 0.141, T= 213 K. Source of material The title compound was crystalized as received from Aldrich using CH2CI2 solution layered with hexane. Discussion 6-Methylnicotinamide was structured as part of a developing project. The related nicotinamide has been used as a ligand for various studies. The studies range from crystal engineering [1], photochemical properties [2], and biological properties [3] of the organometallic complexes derived with nicotinamide as a ligand to the electrostatic potential of nicotinamide [4]. The structure of nicotinamide has been studied throughly at various temperatures and by neutron diffraction [4]. The structure of 6-methy 1 reported here shows no sigificant differences in the structural parameters. The lack of any disconcerable differences between nicotinamide and 6-methylnicotinamide in the distances and angles may reflex a low electronic effect and therefore may provide more steric effects in the coordination chemistry. Studies are continuing to synthesis various metal coordination complexes with 6-methylnicotinamide. The hydrogen bonding between molecules shows that the amide of one molecule interacts with the carboxalate of an adjecent moleclue in a pair wise fasion with a long the Ο—N-H distance of 2.91(2) Â. With this weak interaction we hope that we can break this hydrogen bonding by the presence of a H-bonding solvent. Crystallization in Η-bonding solvents are under way. Table 1. Data collection and handling. Crystal: colorless needle, size 0.08 χ 0.08 χ 0.20 mm Wavelength: Mo Ka radiation (0.71073 Â) μ· 0.93 cm" Diffractometer, scan mode: Bruker CCD, 1271 frames, Δω = 0.3°