N-(4-Bromo-phen-yl)-4-nitro-benzamide.
Acta Crystallographica. Section E, Structure Reports Online
|April 28, 2011
Summary
This study details the molecular structure of a novel bromo-nitro-amide compound. Crystal packing analysis reveals a three-dimensional network formed by weak hydrogen bonds, offering insights into supramolecular chemistry.
Area of Science:
- Crystallography
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties.
- Crystal packing forces significantly influence the macroscopic behavior of chemical compounds.
Purpose of the Study:
- To elucidate the crystal structure and molecular geometry of a specific bromo-nitro-amide compound.
- To investigate the intermolecular interactions governing the crystal packing of this compound.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular structure.
- Analysis of dihedral angles and bond orientations provided insights into molecular conformation.
- Intermolecular interactions, including hydrogen bonds, were identified and characterized.
Main Results:
- The dihedral angle between the two benzene rings in the title compound (C(13)H(9)BrN(2)O(3)) was determined to be 3.6(7)°.
- The amide group exhibited significant twists of 28.1(6)° and 31.8(3)° relative to the 4-bromo-phenyl and 4-nitro-benzene rings, respectively.
- Weak intermolecular N-H⋯O and C-H⋯O hydrogen bonds were observed, leading to the formation of a 3D network.
Conclusions:
- The study provides a detailed structural characterization of the bromo-nitro-amide compound.
- The observed crystal packing, driven by weak hydrogen bonds, highlights the importance of non-covalent interactions in stabilizing solid-state structures.
- This structural information can be valuable for designing related molecules with specific solid-state properties.
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