C-H...O interactions in dimethyl 6,6'-dimethoxy-3,3',5,5'-tetramethylbiphenyl-2,2'-dicarboxylate

Area of Science:

• Crystallography
• Chemical Physics

Background:

• Understanding molecular structure and intermolecular interactions is crucial in chemistry.
• Crystal structure analysis provides detailed insights into atomic arrangements and bonding.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C22H26O6.
• To investigate the nature of intermolecular interactions, specifically C-H...O bonds.
• To characterize the three-dimensional network formed within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The crystal system and space group (Pbcn) were identified.
• Disorder in methyl group hydrogen atoms was analyzed.

Main Results:

• The compound C22H26O6 crystallizes in the centrosymmetric space group Pbcn.
• Half of the molecule constitutes the asymmetric unit, indicating molecular symmetry of 2.
• Nine C-H...O interactions were identified, forming a 3D network with specific distances.
• The twist angle between biphenyl ring planes is 71.3 degrees.

Conclusions:

• The crystal structure of C22H26O6 is fully characterized.
• The study highlights the role of C-H...O interactions in forming extended crystalline networks.
• The molecular geometry, including the biphenyl twist angle and hydrogen bonding, is precisely defined.