Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1005, Issue 1-3, Pages 134-140Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2011.08.038
Keywords
N-4-Acetylsulfamerazine; Hydrate; Solvate; Conformational analysis; Hydrogen bond; Thermal analysis
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Funding
- Science and Engineering Research Council of A*STAR (Agency for Science, Technology and Research), Singapore
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A monohydrate, and three solvates of a metabolite of an antibacterial agent, sulfamerazine, N-4-acetylsulfamerazine (NSMZ), were identified and characterized by nuclear magnetic resonance spectroscopy, differential scanning calorimetry, thermogravimetric analysis, and single crystal X-ray diffraction. The solvates were obtained with the solvents: acetic acid, methanol, and 1,4-dioxane. All the crystal structures belong to the triclinic. P (1) over bar space group. Analysis of hydrogen bonding in the crystal structures revealed that the NSMZ molecules form a dimer via a pair of intermolecular N-H center dot center dot center dot N hydrogen bonds. These dimers are interconnected to each other via the solvent molecules forming extended hydrogen bonded networks. The conformations of the NSMZ in the hydrate/solvates are found to be significantly different. Thermal analysis established the stability and confirmed molar ratios of the reported hydrate/solvates, whereas crystal lattice energies and competitive crystallization experiments confirmed the stability of methanol solvate over the hydrate and other solvates. (C) 2011 Elsevier B.V. All rights reserved.
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