4-Methyl-phenyl quinoline-2-carboxyl-ate.

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties.
• Intermolecular forces play a significant role in stabilizing crystal structures.
• The quinoline and benzene ring systems are common motifs in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure of the compound C(17)H(13)NO(2).
• To quantify the dihedral angles between the quinoline and benzene rings.
• To identify and analyze intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Geometric parameters, including dihedral angles and bond lengths, were analyzed.
• Intermolecular interactions such as hydrogen bonds and π-π stacking were investigated.

Main Results:

• Two molecules of C(17)H(13)NO(2) were found in the asymmetric unit.
• Dihedral angles between the quinoline and benzene rings were measured as 78.3(4)° and 88.2(3)°.
• The carboxylate group exhibited slight twists relative to the quinoline ring (7.1(2)° and 13.3(4)°).
• Weak C-H⋯O interactions and π-π stacking (centroid-centroid distances ranging from 3.564(9) to 3.896(5) Å) were observed, contributing to crystal stabilization.

Conclusions:

• The crystal structure of C(17)H(13)NO(2) has been successfully determined.
• The study highlights the specific conformational preferences and intermolecular interactions governing the solid-state packing of this compound.
• These findings contribute to the understanding of structure-property relationships in organic crystalline materials.