Molecular structure of 1,8-dimethylfluoren-9-one

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Fluorenones are a class of organic compounds with diverse applications.
• Understanding the structure-property relationships of fluorenone derivatives is crucial for designing new materials.
• The 1,8-dimethyl derivative of 9H-fluoren-9-one (F-9-one) presents a unique substitution pattern.

Purpose of the Study:

• To determine the precise molecular and crystal structure of the synthetic 1,8-dimethyl derivative of 9H-fluoren-9-one.
• To analyze the planarity, bond lengths, and bond angles of the molecule.
• To compare the structural features with related fluorenone compounds.

Main Methods:

• X-ray diffraction analysis was employed to collect crystallographic data.
• Direct methods were used for structure determination.
• Refinement of the crystal structure was performed to a final R index of 0.035.

Main Results:

• The molecular structure was found to be closely planar, with the oxygen atom deviating minimally from the plane.
• Key bond lengths, including C-C bonds involving methyl carbons and the keto carbon, were measured to be approximately 1.50 Å.
• Specific bond angles, such as C(10)-C(1)-C(14) and C(13)-C(8)-C(15), were determined to be around 123 degrees, indicating bent C-C(methyl) bonds.

Conclusions:

• The detailed crystal structure of 1,8-dimethyl-9H-fluoren-9-one has been elucidated.
• The molecule exhibits a near-planar conformation with distinct structural parameters.
• The findings contribute to the understanding of structural variations in fluorenone derivatives.