N,N'-Bis(4-nitro-phen-yl)biphenyl-2,2'-dicarboxamide
Gui-Yu Wang1, Da-Bin Qin, Li-Hui Guo
1School of Chemistry and Chemical Engineering, China West Normal University, Nanchong 637002, People's Republic of China.
Summary
This study details the molecular structure of C(26)H(18)N(4)O(6), revealing specific dihedral angles and the presence of hydrogen bonds. These findings contribute to understanding molecular conformations and crystal packing in organic compounds.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Biphenyl and amide functionalities are common in various organic materials and pharmaceuticals.
Purpose of the Study:
- To elucidate the detailed molecular geometry and crystal structure of the title compound, C(26)H(18)N(4)O(6).
- To investigate the nature and role of intra- and inter-molecular interactions, including hydrogen bonding.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the atomic coordinates and bond parameters.
- Dihedral angles were calculated to quantify the relative orientations of molecular fragments.
Main Results:
- The amide units exhibit near-planarity with one benzene ring but significant twisting relative to the other.
- A substantial dihedral angle of 77.66° was observed between the biphenyl unit's rings.
- Intra-molecular N-H⋯O hydrogen bonds and weak C-H⋯O interactions were identified within the molecule.
- The crystal lattice is stabilized by inter-molecular N-H⋯O hydrogen bonds and C-H⋯O contacts.
Conclusions:
- The study provides precise structural data for C(26)H(18)N(4)O(6), highlighting significant conformational preferences.
- The identified hydrogen bonding patterns are key to the observed crystal packing and stability.
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