3-Eth-oxy-2-(1,3-thia-zol-2-yl)isoindolin-1-one

Area of Science:

• Crystallography and Molecular Structure
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is fundamental to predicting their chemical behavior and physical properties.
• The isoindolone scaffold is present in various biologically active compounds and materials.
• Thiazole rings are important heterocyclic motifs found in pharmaceuticals and dyes.

Purpose of the Study:

• To elucidate the precise three-dimensional structure of the title compound, C(13)H(12)N(2)O(2)S.
• To quantify the spatial relationships between the isoindolone core, the thiazole ring, and the ethoxy substituent.
• To provide crystallographic data that can inform future synthetic efforts and structure-activity relationship studies.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• The crystal structure was solved and refined using standard crystallographic software.
• Dihedral angles were calculated to describe the relative orientation of the ring systems and substituents.

Main Results:

• The crystal structure of C(13)H(12)N(2)O(2)S was successfully determined.
• The dihedral angle between the isoindolone ring system and the thiazole ring was found to be 6.50(11)°.
• The dihedral angle between the isoindolone ring system and the ethoxy group was determined to be 89.0(2)°.

Conclusions:

• The title compound exhibits a near-planar conformation between the isoindolone and thiazole rings.
• The ethoxy group is oriented almost perpendicular to the isoindolone ring system.
• These precise structural parameters offer valuable insights into the molecule's conformation and potential intermolecular interactions.