2-Bromo-1-(1-phenyl-sulfonyl-1H-indol-3-yl)propan-1-one

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Indole derivatives are a significant class of compounds with diverse biological and material applications.
• Detailed crystallographic analysis provides fundamental insights into molecular conformation and intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C17H14BrNO3S.
• To analyze the molecular geometry, including dihedral angles between ring systems.
• To investigate the intermolecular interactions and packing arrangements in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (hydrogen bonds, C-H⋯π) was performed.

Main Results:

• The crystal structure of C17H14BrNO3S was successfully determined.
• A significant dihedral angle of 89.78° was observed between the phenyl and indole ring systems.
• The terminal bromine atom and methyl group exhibited positional disorder, with distinct site occupancies.
• Weak C-H⋯O hydrogen bonds and C-H⋯π interactions were identified as key factors in the crystal packing, forming layered structures.

Conclusions:

• The crystallographic study provides a detailed structural characterization of the title compound.
• The observed molecular conformation and disorder offer insights into the synthetic and physical properties of this brominated indole derivative.
• The identified intermolecular interactions highlight the supramolecular assembly principles governing the crystal lattice.