3-Nitro-benzo-nitrile
Miha Virant1,2, Ana Siljanovska2, Janez Cerkovnik2
1Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana, Slovenia.
Iucrdata
|October 11, 2023
Summary
The crystal structure of 3-nitrobenzonitrile was determined using low-temperature X-ray diffraction. This analysis revealed aromatic π-π stacking and established the compound's absolute structure.
Area of Science:
- Crystallography
- Materials Science
- Organic Chemistry
Background:
- Understanding the precise arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- 3-Nitrobenzonitrile is an organic compound with potential applications in various chemical syntheses.
Purpose of the Study:
- To elucidate the crystal structure of 3-nitrobenzonitrile (C7H4N2O2) at low temperatures.
- To investigate the intermolecular interactions, such as π-π stacking, within the crystal lattice.
- To determine the absolute configuration of the molecule.
Main Methods:
- Low-temperature single-crystal X-ray diffraction was employed to obtain detailed structural data.
- Anomalous dispersion techniques were utilized to establish the absolute structure.
Main Results:
- The crystal structure of 3-nitrobenzonitrile was successfully determined.
- The compound crystallizes in the Sohncke space group P21, with two molecules per unit cell.
- Evidence of aromatic π-π stacking was observed, forming molecular stacks along the [100] direction.
Conclusions:
- The study provides a precise three-dimensional structural model of 3-nitrobenzonitrile.
- The identified π-π stacking interactions offer insights into the solid-state behavior and potential self-assembly of the molecule.
- The confirmed absolute structure is essential for stereoselective synthesis and understanding chiral properties.
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