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Methyl 4-amino-2-chloro-pyrimidine-5-carboxyl-ate
1Department of Applied Chemistry, Nanjing College of Chemical Technology, Nanjing 210048, People's Republic of China.
Acta Crystallographica. Section E, Structure Reports Online
|September 25, 2014
Summary
This study details the crystal structure of a chlorinated nitrogen-oxygen organic compound. Molecular analysis reveals intramolecular hydrogen bonding and the formation of supramolecular chains in the solid state.
Area of Science:
- Crystallography
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
- Hydrogen bonding plays a significant role in molecular self-assembly and crystal engineering.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C6H6ClN3O2.
- To investigate the intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
- Analysis of bond lengths, bond angles, and non-bonded contacts provided insights into molecular geometry and interactions.
Main Results:
- The non-hydrogen atoms of the C6H6ClN3O2 molecule were found to be nearly coplanar, with a maximum deviation of 0.012(4) Å.
- An intramolecular hydrogen bond was identified between the amino and carbonyl groups.
- Molecules self-assemble into supramolecular chains along the [101] direction via intermolecular N-H⋯N hydrogen bonds.
Conclusions:
- The crystal structure of C6H6ClN3O2 is characterized by a planar molecular conformation and significant hydrogen bonding.
- Intramolecular and intermolecular hydrogen bonds dictate the packing and the formation of extended supramolecular structures.
Keywords:
crystal structure