2,3,4,9-Tetra-hydro-1H-carbazole

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding molecular structure and conformation is crucial in organic chemistry.
• Crystal structure analysis provides detailed insights into intermolecular forces and packing arrangements.
• Cyclohexene derivatives are important scaffolds in various chemical applications.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(12)H(13)N.
• To investigate the conformational behavior and disorder within the cyclohexene ring.
• To identify and analyze the intermolecular interactions stabilizing the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Disorder analysis was performed to model the positions and occupancies of disordered atoms.
• Analysis of non-covalent interactions, including N-H⋯π and C-H⋯π interactions, was conducted.

Main Results:

• The crystal structure of C(12)H(13)N was successfully determined.
• Two methylene carbon atoms in the cyclohexene ring exhibit positional disorder with refined occupancies.
• Both components of the disorder adopt half-chair conformations.
• Intermolecular N-H⋯π and C-H⋯π interactions were identified as key stabilizing forces.

Conclusions:

• The study provides a detailed structural characterization of the C(12)H(13)N compound.
• The observed disorder and conformational preferences offer insights into the molecule's flexibility.
• The identified intermolecular interactions highlight their significance in stabilizing the crystal packing.