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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 R-5(5)(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.
Original language | English |
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Pages (from-to) | 396-400 |
Number of pages | 5 |
Journal | Zeitschrift fur Kristallografie |
Volume | 225 |
Issue number | 9 |
DOIs | |
Publication status | Published - 2010 |
Keywords
- cysteine derivative
- amino acid
- zwitterion
- supramolecular analysis
- dft calculations
- single crystal structure analysis
- x-ray diffraction
- l-cysteine
- density
- diffraction
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- 1 Finished