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  Acetic anhydride at 100 K: the first crystal structure determination

Seidel, R. W., Goddard, R., Nöthling, N., & Lehmann, C. W. (2016). Acetic anhydride at 100 K: the first crystal structure determination. Acta Crystallographica, Section C: Structural Chemistry, 72(10), 753-757. doi:10.1107/S2053229616015047.

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 Creators:
Seidel, Rüdiger W.1, Author              
Goddard, Richard1, Author              
Nöthling, Nils1, Author              
Lehmann, Christian W.1, Author              
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1Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445625              

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Free keywords: acetic anhydride, in situ crystallization, crystal structure, acetylation reagent, computational chemistry, feedstock chemical
 Abstract: 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.

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Language(s): eng - English
 Dates: 2016-08-252016-09-222016-10
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1107/S2053229616015047
 Degree: -

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Title: Acta Crystallographica, Section C: Structural Chemistry
  Other : Acta Crystallogr., Sect. C: Struct. Chem.
Source Genre: Journal
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Publ. Info: Copenhagen, Denmark : Published for International Union of Crystallography by Munksgaard
Pages: - Volume / Issue: 72 (10) Sequence Number: - Start / End Page: 753 - 757 Identifier: ISSN: 0108-2701
CoNE: https://pure.mpg.de/cone/journals/resource/110987085479123