5,6-Dichloro-2-(3-methoxy-phen-yl)isoindoline-1,3-dione
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
This study details the crystal structure of a novel compound, C(15)H(9)Cl(2)NO(3). Its unique inversion twin formation and π-π stacking interactions are key to its molecular arrangement.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the three-dimensional arrangement of atoms in organic compounds is crucial for predicting their properties.
- Crystal twinning and intermolecular interactions significantly influence a material's physical and chemical behavior.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(15)H(9)Cl(2)NO(3).
- To analyze the crystallographic features, including twinning and intermolecular forces.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of crystallographic data to identify twin domains and non-covalent interactions.
Main Results:
- The compound crystallizes as an inversion twin with a specific ratio of components (0.43:0.57).
- The isoindoline group exhibits planarity, tilted at 77.63° relative to the aromatic substituent.
- Aromatic π-π stacking interactions were identified as the primary stabilizing force, with specific centroid-centroid distances and inter-planar separations.
Conclusions:
- The crystal structure of C(15)H(9)Cl(2)NO(3) is characterized by inversion twinning and significant π-π stacking.
- These structural features provide insights into the molecular packing and potential properties of this dichloro-isoindoline derivative.
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