4,8-Dimethyl-pyrano[2,3-a]carbazol-2(11H)-one

Area of Science:

• Crystallography
• Molecular structure determination
• Organic chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Crystal structure analysis provides precise details about molecular geometry, intermolecular interactions, and packing in the solid state.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(17)H(13)NO(2).
• To investigate the molecular geometry, including planarity and atomic deviations.
• To identify and characterize intermolecular interactions such as hydrogen bonds and C-H···π interactions.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of the crystal structure data to assess molecular planarity using root-mean-square (r.m.s.) deviation.
• Identification of hydrogen bonds (N-H⋯O, C-H⋯O) and C-H⋯π interactions through crystallographic analysis.

Main Results:

• The molecule of C(17)H(13)NO(2) exhibits a nearly planar conformation, with a low r.m.s. deviation for non-hydrogen atoms (0.089 Å).
• Intermolecular hydrogen bonds of the N-H⋯O and C-H⋯O types were identified, indicating significant intermolecular forces.
• C-H⋯π interactions were also observed, contributing to the crystal packing.
• The hydrogen atoms of the methyl group attached to the benzene ring are disordered over two positions.

Conclusions:

• The crystal structure of C(17)H(13)NO(2) is characterized by near planarity and significant intermolecular interactions.
• The identified hydrogen bonds and C-H⋯π interactions play a role in stabilizing the crystal lattice.
• The disorder in the methyl group hydrogens provides insights into the dynamic behavior within the crystal structure.