I. Vorontsov, L. Almásy, M. Antipin
Jun 3, 2002
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Influential Citations
7
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular and crystal structure of 2-methylpyridine or 2-picoline ( 1 ), melting point 206 K, was obtained from single crystal X-ray diffraction data by low-temperature crystallization of the liquid in a thin capillary on the diffractometer SMART 1000 CCD in a cold N 2 gas stream. The molecule has almost C s symmetry with all atoms in a plane except two hydrogen atoms of the CH 3 group. Molecular geometry parameters obtained from the X-ray data and corrected for libration effect are in good agreement with those obtained from our ab initio calculations. Interesting peculiarity of the crystal packing of ( 1 ) is the C–H⋯π intermolecular contact with short H⋯X distance 2.64 A, which can bring about the packing motif of ( 1 ) (X is the center of the aromatic ring, C is a carbon atom of the ring).