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Zeitschrift für Naturforschung B

A Journal of Chemical Sciences

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Structural and IR-spectroscopic characterization of pyridinium acesulfamate, a monoclinic twin

Enrique J. Baran
  • Corresponding author
  • Facultad de Ciencias Exactas, Centro de Química Inorgánica (CEQUINOR/CONICET-CCT-La Plata, UNLP), Universidad Nacional de La Plata, Bvd. 120, No. 1465, 1900-La Plata, Argentina
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  • De Gruyter OnlineGoogle Scholar
/ Oscar E. Piro
  • Facultad de Ciencias Exactas, Departamento de Física and Instituto IFLP (CONICET-CCT-La Plata), Universidad Nacional de La Plata, 1900-La Plata, Argentina
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  • De Gruyter OnlineGoogle Scholar
/ Gustavo A. Echeverría
  • Facultad de Ciencias Exactas, Departamento de Física and Instituto IFLP (CONICET-CCT-La Plata), Universidad Nacional de La Plata, 1900-La Plata, Argentina
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  • De Gruyter OnlineGoogle Scholar
/ Beatriz S. Parajón-Costa
  • Facultad de Ciencias Exactas, Centro de Química Inorgánica (CEQUINOR/CONICET-CCT-La Plata, UNLP), Universidad Nacional de La Plata, Bvd. 120, No. 1465, 1900-La Plata, Argentina
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2018-08-20 | DOI: https://doi.org/10.1515/znb-2018-0074

Abstract

The crystal structure of pyridinium 6-methyl-1,2,3,-oxathiazine-4(3H)-one-2,2-dioxide [(C5NH6)(C4H4NO4S)], for short, pyH(ace), was determined by X-ray diffraction methods. It crystallizes as a twin in the monoclinic space group P21/c with a=6.9878(9), b=7.2211(7), c=21.740(2) Å, β=91.67(1)° and Z=4 molecules per unit cell. The structure was determined employing 1599 reflections with I>2 σ(I) from one of the twin domains and refined employing 2092 reflections from both crystal domains to an agreement R1 factor of 0.0466. Besides electrostatic attractions, intermolecular pyH···O=C(ace) hydrogen bonds stabilize the acesulfamate anion and the pyridinium cation into planar discrete units parallel to the (100) crystal plane. The units form stacks of alternating ace and pyH+ ions along the a axis that favors inter-ring π–π interactions. The Fourier transform-infrared (FT-IR) spectrum of the compound was recorded and is briefly discussed. Some comparisons with related pyridinium saccharinate salts are also made.

Graphical Abstract

Keywords: crystal structure; FT-IR spectrum; pyridinium acesulfamate; synthesis

Dedicated to: Professor Bernt Krebs on the occasion of his 80th birthday.

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About the article

Received: 2018-04-24

Accepted: 2018-07-18

Published Online: 2018-08-20


Citation Information: Zeitschrift für Naturforschung B, 20180074, ISSN (Online) 1865-7117, ISSN (Print) 0932-0776, DOI: https://doi.org/10.1515/znb-2018-0074.

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