1,1,1-Trichloro-2,2-bis-(4-iodo-phen-yl)ethane.

Area of Science:

• Crystallography
• Structural Chemistry
• Insecticide Research

Background:

• The insecticide DDT (1,1,1-tri-chloro-2,2-bis-(4-chloro-phen-yl)ethane) has a well-defined molecular structure.
• Analogues of DDT are synthesized to explore structure-activity relationships and potential alternatives.
• Isomorphism in crystalline compounds indicates similar molecular arrangements and packing.

Purpose of the Study:

• To determine the crystal structure of the 4-iodo-phenyl analogue of DDT.
• To compare the molecular conformation, specifically the dihedral angle between benzene rings, with that of DDT.
• To confirm or refute isomorphism between the title compound and DDT.

Main Methods:

• Single-crystal X-ray diffraction was employed to elucidate the three-dimensional structure of the title compound, C(14)H(9)Cl(3)I(2).
• The obtained structural data were analyzed to determine bond lengths, bond angles, and dihedral angles.
• The crystal structure was compared with the known crystal structure of DDT.

Main Results:

• The crystal structure of C(14)H(9)Cl(3)I(2) was successfully determined.
• Isomorphism between the 4-iodo-phenyl analogue and DDT was confirmed.
• The dihedral angle between the two benzene rings in the analogue was found to be 65.8(4)°, closely matching the 64.7(7)° observed in DDT.

Conclusions:

• The 4-iodo-phenyl analogue of DDT is isostructural with DDT.
• The similarity in dihedral angles suggests analogous molecular packing and conformation.
• This structural similarity provides insights into the design of related compounds.