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Published on: October 30, 2012
3-Benzoyl-5-chloro-uracil
Graeme J Gainsford1, Keith Clinch
1Industrial Research Limited, PO Box 31-310, Lower Hutt, New Zealand.
Summary
The dihedral angle between aromatic rings in 3-benzoyl-5-chloro-pyrimidine-2,4(1H,3H)-dione is 86.79°. This crystal structure reveals hydrogen bonds forming a 2D network.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
- Pyrimidine derivatives are important scaffolds in medicinal chemistry and materials science.
Purpose of the Study:
- To determine the crystal structure of 3-benzoyl-5-chloro-pyrimidine-2,4(1H,3H)-dione.
- To investigate the intermolecular interactions governing the solid-state packing of this compound.
Main Methods:
- Single-crystal X-ray diffraction analysis was performed.
- The crystal structure was solved and refined to determine atomic positions and bond lengths/angles.
Main Results:
- The dihedral angle between the two aromatic rings in 3-benzoyl-5-chloro-pyrimidine-2,4(1H,3H)-dione was found to be 86.79(6)°.
- Centrosymmetric dimers, stabilized by N-H⋯O hydrogen bonds, were observed.
- These dimers are further linked by C-H⋯O interactions, creating a two-dimensional network parallel to the (10) plane.
Conclusions:
- The crystal structure of 3-benzoyl-5-chloro-pyrimidine-2,4(1H,3H)-dione has been elucidated.
- The observed hydrogen bonding and C-H⋯O interactions dictate the formation of a 2D supramolecular network in the solid state.
