(E)-3-[2-(4-Chloro-phenyl-sulfon-yl)vin-yl]-6-methyl-4H-chromen-4-one

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Crystal structure analysis provides fundamental insights into molecular conformation and intermolecular forces.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C(18)H(13)ClO(4)S.
• To analyze the spatial orientation of the chloro-phenyl ring, the S-C=C-C chain, and the sulfonyl group.
• To identify and describe the intermolecular interactions stabilizing the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and unit cell parameters.
• Analysis of bond lengths, bond angles, and dihedral angles provided information on molecular geometry.
• Identification of intermolecular interactions, such as C-H⋯O hydrogen bonds, was performed.

Main Results:

• The mean planes of the chloro-phenyl ring and the S-C=C-C chain are oriented at angles of 52.7(2)° and 51.3(2)°, respectively, relative to the sulfonyl plane.
• A dihedral angle of 80.7(1)° was observed between the chloro-phenyl group and the benzopyran ring.
• The crystal structure is stabilized by intermolecular C-H⋯O interactions, forming centrosymmetric dimers linked into a chain.

Conclusions:

• The determined crystal structure reveals specific molecular conformations and packing arrangements for the title compound.
• Intermolecular C-H⋯O interactions play a significant role in the stabilization of the crystal lattice.
• The findings contribute to the understanding of structure-property relationships in related organic compounds.