Synthesis, X-ray analysis and DFT study of 2-amino-3-(N-oxipiridin-4-ilsulfanil)-propionic acid dihydrate

2-[(1-Oxidopyridin-4-yl)sulfanyl]benzoic acid

“…Crystals of good quality and suitable for single-crystal X-ray diffraction were grown from this mixture. The mechanism of the reaction is similar to that reported in other work published before (Moreno-Fuquen et al, 2010).…”

“…For a novel synthesis of organic sulfur compounds, see: Moreno-Fuquen et al (2010); For standard bond-length data, see: Allen et al (1987). For hydrogen bonding, see: Nardelli (1995).…”

“…Data collection: COLLECT (Hooft, 2004); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al, 2006); software used to prepare material for publication: WinGX (Farrugia, 2012 In a previous study in our research group, it was possible to obtain the 2-amino-3-(N-oxipiridin-4-ilsulfanil)-propionic acid dihydrate (NPNOCys) by a novel synthesis (Moreno-Fuquen et al, 2010). We then tried to form other organic sulfur compounds by this same synthetic route.…”

Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinolineN-oxide dihydrate

“…These two themes of N-oxide-bearing quinolines and hydrated solid-state structures have been combined by examining the structure of 6-methoxyquinoline N-oxide (MQNO) as its dihydrate, (I). This is part of our ongoing investigation of the structural properties of the isoquinoline matrix and extends earlier work from our research group that reported the structure of the biomolecule 2-amino-3-(Noxypyridin-4-ylsulfanyl)propionic acid in its dihydrate phase, and which showed that the molecules of the compound are stabilized by the formation of one-dimensional water chains (Moreno-Fuquen et al, 2010). Herein, we describe the crystal structure of (I) and provide spectroscopic (IR and UV-Vis) analysis.…”