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2-(3-Methoxy-phen-yl)butane-dinitrile.

Wan-Xin Du¹, Yin Ye, Xian-Wen Wei

¹College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

The crystal structure of a novel organic compound, C(11)H(10)N(2)O, was determined. Its dicyano-ethylene group adopts an anti conformation, stabilized by unique C-H interactions.

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Area of Science:

Crystallography
Organic Chemistry
Supramolecular Chemistry

Background:

Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
Novel organic compounds offer opportunities to explore new structural motifs and bonding patterns.

Purpose of the Study:

To determine the crystal structure of the title compound, C(11)H(10)N(2)O.
To investigate the conformational preferences of the dicyano-ethylene moiety.
To identify and analyze intermolecular interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to elucidate the three-dimensional structure.
Analysis of bond lengths, bond angles, and torsion angles characterized the molecular geometry.
Non-covalent interaction analysis identified specific intermolecular contacts.

Main Results:

The crystal structure of C(11)H(10)N(2)O was successfully determined.
The dicyano-ethylene fragment was found to adopt an anti conformation.
Non-classical hydrogen bonds, specifically C-H⋯N and C-H⋯O interactions, were identified as significant stabilizing forces.

Conclusions:

The anti conformation of the dicyano-ethylene group is a key structural feature.
Non-classical C-H⋯N and C-H⋯O interactions play a vital role in the crystal packing and stability of C(11)H(10)N(2)O.
This study contributes to the understanding of structure-property relationships in organic crystalline materials.