Sodium p-nitrobenzoxasulfamate monohydrate

Area of Science:

• Crystal structure analysis
• Coordination chemistry
• Supramolecular chemistry

Background:

• Sodium 6-nitro-3H-1,2,3-benzoxathiazole 2,2-dioxide monohydrate is a complex salt with potential applications.
• Understanding its crystal structure is crucial for predicting its chemical and physical properties.

Purpose of the Study:

• To elucidate the detailed three-dimensional crystal structure of sodium 6-nitro-3H-1,2,3-benzoxathiazole 2,2-dioxide monohydrate.
• To characterize the coordination environment of the sodium ion and the interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of coordination geometry and intermolecular interactions (hydrogen bonding, pi-pi stacking).

Main Results:

• The crystal structure consists of infinite chains of NaO7 units, formed by sodium ions coordinated to water molecules and p-nitrobenzoxasulfamate anions.
• The sodium ion exhibits a distorted monocapped trigonal prismatic coordination geometry.
• The crystal structure is stabilized by a network of O-H...N hydrogen bonds and features antiparallel alignment of sulfamate anions connected by C-H...O and pi-pi interactions.

Conclusions:

• The study provides a comprehensive description of the crystal structure and supramolecular assembly of sodium 6-nitro-3H-1,2,3-benzoxathiazole 2,2-dioxide monohydrate.
• The observed coordination geometry and intermolecular interactions offer insights into the packing and stability of this compound.