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09:45
Modification and Functionalization of the Guanidine Group by Tailor-made Precursors
Published on: April 27, 2017
N,N-Dimethyl-N'-[3-(trifluoro-methyl)-phenyl]-urea
Da-Sheng Yu1, Fang-Shi Li, Wei Yao
1Department of Applied Chemistry, College of Science, Nanjing University of Technolgy, Xinmofan Road No.5 Nanjing, Nanjing 210009, People's Republic of China.
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
This study details the crystal structure of a urea-based herbicide, C(10)H(11)F(3)N(2)O. Molecular packing is stabilized by hydrogen bonds, with fluorine atoms exhibiting disorder.
Area of Science:
- Agricultural Chemistry
- Crystallography
- Organic Chemistry
Background:
- Urea-based herbicides are vital in modern agriculture.
- Understanding herbicide crystal structures informs formulation and efficacy.
- Fluorinated organic compounds often exhibit unique properties.
Purpose of the Study:
- To elucidate the crystal structure of the urea-based herbicide C(10)H(11)F(3)N(2)O.
- To analyze the intermolecular interactions governing crystal packing.
- To investigate the crystallographic behavior of fluorine atoms in the molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of hydrogen bonding patterns using graph-set notation.
- Quantitative assessment of atomic site occupancies for disordered atoms.
Main Results:
- The crystal structure reveals a specific molecular arrangement stabilized by intra- and intermolecular hydrogen bonds.
- A C(4) graph-set motif was identified, indicating a specific hydrogen bonding network parallel to the [001] direction.
- The fluorine atoms are disordered across two crystallographic sites with distinct occupancies (0.176(9) and 0.824(9)).
Conclusions:
- The determined crystal structure provides fundamental insights into the solid-state behavior of this herbicide.
- Hydrogen bonding plays a crucial role in the packing and stability of the herbicide crystals.
- Fluorine atom disorder is a key feature of this compound's crystal structure, potentially influencing its physical properties.
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