Molecular structure of 5,10-dimethoxybenzo[j]fluoranthene

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure Analysis

Background:

• Polycyclic aromatic hydrocarbons (PAHs) are environmental pollutants with carcinogenic potential.
• Benzo[j]fluoranthene is a known carcinogen, and its derivatives are of toxicological interest.
• Understanding the precise molecular geometry of PAHs is crucial for structure-activity relationship studies.

Purpose of the Study:

• To elucidate the molecular and crystal structure of a synthetic 5,10-dimethoxy derivative of benzo[j]fluoranthene.
• To provide detailed structural parameters for this PAH derivative.

Main Methods:

• X-ray diffraction was employed to collect diffractometric data.
• Direct methods were utilized for structure determination.
• The structure was refined to an R index of 0.041 using 2788 independent reflections.

Main Results:

• The molecular structure revealed an inclination of approximately 3 degrees between the benzo ring and the fluoranthene moiety.
• The carbon atoms of the fluoranthene moiety exhibit a near-planar geometry (r.m.s. deviation of 0.02 Å).
• Methoxy carbon atoms were found to be close to the molecular plane (within 0.2 Å).
• Precise bond lengths and angles were determined, with mean methoxy group dimensions: C-C = 1.422 Å, C-O = 1.372 Å, C-O-C = 117.4°.

Conclusions:

• The study successfully determined the detailed molecular and crystal structure of the 5,10-dimethoxy benzo[j]fluoranthene derivative.
• The structural data provides a basis for understanding the electronic and physical properties of this compound.
• This information can contribute to toxicological assessments and the design of related compounds.