4-Bromobenzoyl 4-bromobenzoate monohydrate

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Halogenated organic molecules exhibit unique intermolecular interactions that influence crystal packing.

Purpose of the Study:

• To elucidate the crystal structure of C(14)H(8)Br(2)O(3)·H(2)O.
• To analyze the symmetry, molecular conformation, and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and intermolecular contacts was performed.

Main Results:

• The compound crystallizes with both organic and water molecules possessing crystallographically imposed C(s) symmetry.
• A dihedral angle of 45.76° was measured between the two aromatic rings.
• Intermolecular hydrogen bonds (C-H⋯O and O-H⋯O) were identified, leading to the formation of chains parallel to the a axis.
• No π-π stacking interactions were observed in the crystal structure.

Conclusions:

• The crystal structure is primarily stabilized by hydrogen bonding, forming one-dimensional chains.
• The absence of π-π stacking suggests that other interactions dominate the crystal packing in this system.