Solvates and a monohydrate of N-4-acetylsulfamerazine: Structural, thermochemical, and computational analysis
Aitipamula, S; Chow, PS; Tan, RBH
| HERO ID | 1108759 |
|---|---|
| In Press | No |
| Year | 2011 |
| Title | Solvates and a monohydrate of N-4-acetylsulfamerazine: Structural, thermochemical, and computational analysis |
| Authors | Aitipamula, S; Chow, PS; Tan, RBH |
| Journal | Journal of Molecular Structure: Theochem |
| Volume | 1005 |
| Issue | 1-3 |
| Page Numbers | 134-140 |
| Abstract | 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. |
| Doi | 10.1016/j.molstruc.2011.08.038 |
| Wosid | WOS:000297893300019 |
| Url | https://linkinghub.elsevier.com/retrieve/pii/S0022286011006910 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Source: Web of Science 000297893300019 |
| Is Public | Yes |
| Keyword | N-4-Acetylsulfamerazine; Hydrate; Solvate; Conformational analysis; Hydrogen bond; Thermal analysis |
| Is Qa | No |