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キーワード:
acetic anhydride, in situ crystallization,
crystal structure, acetylation reagent,
computational chemistry, feedstock chemical
要旨:
Acetic anhydride (ethanoic anhydride), (CH3CO)2O, is a widely used acetylation
reagent in organic synthesis. The crystal and molecular structure, as
determined by single-crystal X-ray analysis at 100 K, is reported for the first
time. A crystal of the title compound (m.p. 200 K) suitable for X-ray diffraction
was grown from the melt at low temperature. The title compound crystallizes in
the orthorhombic space group Pbcn, with Z = 4. In the crystal, the molecule
adopts an exact C2-symmetric conformation about a crystallographic twofold
axis. The molecules are densely packed. Two of the methyl H atoms form short
intermolecular contacts to a neighbouring carbonyl O atom, which can be
viewed as weak hydrogen bonds.
