CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Structural and IR-spectroscopic characterization of pyridinium acesulfamate, a monoclinic twin
Autor/es:
PIRO, OSCAR E.; ECHEVERRÍA, GUSTAVO A.; BARAN, ENRIQUE J.; PARAJÓN-COSTA, BEATRIZ S.
Revista:
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B - A JOURNAL OF CHEMICAL SCIENCES
Editorial:
VERLAG Z NATURFORSCH
Referencias:
Año: 2018 vol. 73 p. 753 - 758
ISSN:
0932-0776
Resumen:
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.