Synthesis, X-ray analysis and DFT study of 2-amino-3-(N-oxipiridin-4-ilsulfanil)-propionic acid dihydrate
-
Rodolfo Moreno-Fuquen
Abstract
The title compound, C8H14N2O5S 2(H2O), 2-amino-3-(N-oxipiridin-4-ilsulfanil)-propionic acid dihydrate, is obtained by the reaction of cysteine and 4-nitropyridine N-oxide in dimethylformamide, removing the NO2 group from the benzene ring and releasing nitrous acid into the solution. The molecule exists as a Zwitterion. Hydrogen bond interactions involving the title molecule and water molecules allow the formation of R55 (23) edge fused rings parallel to (010). Water molecules are connected independently, forming infinite chains (wires), in square wave form, along the b-axis. The chirality of the cysteine molecule used in the synthesis is retained in the title molecule. A density functional theory (DFT) optimized structure at the B3LYP/6-311G(3df,2p) level allows comparison of calculated and experimental IR spectra.
© by Oldenbourg Wissenschaftsverlag, Santiago de Cali, Germany
Articles in the same Issue
- Indium-doped gallophosphate NH4[NiGa1.84In0.16(PO4)3(H2O)2]: synthesis, X-ray crystal structure and IR spectroscopy
- The phase transition to the low-temperature form of (D5O2)[SbCl6] and determination of the deuterium positions
- Half antiperovskites: V. Systematics in ordering and group-subgroup-relations for Pb2Pd3Se2, Bi2Pd3Se2, and Bi2Pd3S2
- X-ray powder diffraction, solid-state NMR and dispersion-corrected DFT calculations to investigate the solid state structure of 2-ammonio-5-chloro-4-methylbenzenesulfonate
- Mixed salts of amino acids: Syntheses, crystal structure and vibrational spectra of L-histidinium(2+) · NO3 · ClO4 and L-histidinium(2+) · NO3 · BF4
- Synthesis, X-ray analysis and DFT study of 2-amino-3-(N-oxipiridin-4-ilsulfanil)-propionic acid dihydrate
- Discussion of unusual hydrogen atom display in solid acids
Articles in the same Issue
- Indium-doped gallophosphate NH4[NiGa1.84In0.16(PO4)3(H2O)2]: synthesis, X-ray crystal structure and IR spectroscopy
- The phase transition to the low-temperature form of (D5O2)[SbCl6] and determination of the deuterium positions
- Half antiperovskites: V. Systematics in ordering and group-subgroup-relations for Pb2Pd3Se2, Bi2Pd3Se2, and Bi2Pd3S2
- X-ray powder diffraction, solid-state NMR and dispersion-corrected DFT calculations to investigate the solid state structure of 2-ammonio-5-chloro-4-methylbenzenesulfonate
- Mixed salts of amino acids: Syntheses, crystal structure and vibrational spectra of L-histidinium(2+) · NO3 · ClO4 and L-histidinium(2+) · NO3 · BF4
- Synthesis, X-ray analysis and DFT study of 2-amino-3-(N-oxipiridin-4-ilsulfanil)-propionic acid dihydrate
- Discussion of unusual hydrogen atom display in solid acids
