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A Rare Positively Charged Nicotinic Acid Di-Sulfide: 2,2'-di-thio-dinicotinic Acid Hydro-Chloride Monohydrate

A Rare Positively Charged Nicotinic Acid Di-Sulfide: 2,2'-di-thio-dinicotinic Acid Hydro-Chloride Monohydrate

Alexander T Chemey, Chad M McGuire, Thomas E Albrecht-Schmitt

Acta Crystallogr E Crystallogr Commun. 2018 May 18;74(Pt 6):820-824.

PMID: 29951238

Abstract:

The title compound {systematic name: 3-carb-oxy-2-[2-(3-carb-oxy-pyridin-2-yl)disulfan-1-yl)]pyridin-1-ium chloride monohydrate}, C12H9N2O4S2+·Cl-·H2O, crystallizes in the triclinic space group P . A pair of 2-mercaptonicotinic acid moieties is connected by a 2,2'-di-sulfide bond with a dihedral angle of 78.79 (3)°. One of the N atom is protonated, as are both carboxyl-ate groups, resulting in an overall +1 charge on the dimer. The structure comprises a zigzagging layer of the dimerized di-thio-dinicotinic acid rings, with charge-balancing chloride ions and water mol-ecules between the layers. Hydrogen bonding between the chloride and water sites with the dimer appears to hold the structure together. Nearest neighbor nicotinic acid rings are offset when viewed down the a axis, suggesting no added stability from ring stacking. The asymmetric unit corresponds to the empirical formula of the compound, and it packs with two formula units per unit cell.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP22816600	A22 hydrochloride		22816-60-0	Price

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