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2-Chloro-N-[2-(2-fluoro-benzo-yl)-4-nitro-phen-yl]-N-methyl-acetamide
Acta Crystallographica. Section E, Structure Reports Online
|November 9, 2011
Summary
This study details the crystal structure of a novel compound, C(16)H(12)ClFN(2)O(4). The research reveals complex molecular arrangements including rotational and positional disorder, alongside weak intermolecular interactions forming a layered network.
Area of Science:
- Crystallography
- Solid-state chemistry
- Molecular structure analysis
Background:
- Understanding molecular arrangements is crucial for predicting material properties.
- Disorder in crystal structures can significantly influence physical and chemical behaviors.
- Intermolecular interactions dictate the overall network architecture and stability.
Purpose of the Study:
- To elucidate the detailed crystal structure of the title compound, C(16)H(12)ClFN(2)O(4).
- To characterize the nature and extent of molecular disorder within the crystal lattice.
- To investigate the intermolecular interactions responsible for the observed crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
- Analysis of crystallographic data allowed for the identification of molecular conformation and symmetry.
- Disorder was modeled using fractional occupancies for disordered atoms and orientations.
Main Results:
- The title compound, C(16)H(12)ClFN(2)O(4), crystallizes with two molecules in the asymmetric unit.
- Significant rotational disorder of the nitro group and positional disorder of the chlorine atom were observed in both molecules.
- One molecule exhibited statistical disorder of the fluorine atom over two positions.
- Weak intermolecular interactions, including C-H⋯O and C-H⋯Cl bonds, were identified, leading to a layered network structure.
Conclusions:
- The crystal structure of C(16)H(12)ClFN(2)O(4) is characterized by significant molecular disorder and a layered packing motif.
- The identified weak intermolecular interactions play a key role in stabilizing the crystal architecture.
- Further studies may explore how this structural complexity affects the compound's properties.
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