Low-temperature crystallization and X-ray structure determination of 2-methylpyridine at 153 K

I. I. Vorontsov, L. Almásy, M. Yu Antipin

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7 Citations (Scopus)

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 N2 gas stream. The molecule has almost Cs symmetry with all atoms in a plane except two hydrogen atoms of the CH3 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 Å, 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)

Original languageEnglish
Pages (from-to)271-276
Number of pages6
JournalJournal of Molecular Structure
Volume610
Issue number1-3
DOIs
Publication statusPublished - Jun 3 2002

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Keywords

  • 2-Picoline
  • C-H ···π contact
  • Low-temperature crystallization
  • X-ray diffraction

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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