2-[(5-Methyl-thio-phen-2-yl)methyl-idene]malono-nitrile
Xuewei Liu1, Zhengbang Chen, Weiwei Cao
1College of Biotechnology and Pharmaceutical Engineering, Nanjing University of Technology, Puzhunan Road No.30 Nanjing, Nanjing 210009, People's Republic of China.
Acta Crystallographica. Section E, Structure Reports Online
|September 19, 2013
Summary
The crystal structure of a cardiovascular drug intermediate, C9H6N2S, reveals two nearly planar molecules. Intermolecular C-H⋯N interactions facilitate the formation of a sheet-like crystal structure.
Area of Science:
- Crystallography
- Organic Chemistry
- Medicinal Chemistry
Background:
- The title compound, C9H6N2S, is a key intermediate in the synthesis of cardiovascular drugs.
- Understanding the solid-state structure of intermediates is crucial for drug development and manufacturing.
Purpose of the Study:
- To determine the crystal structure of the title compound, C9H6N2S.
- To analyze the molecular geometry and intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to elucidate the crystal structure.
- Crystallographic data were collected and analyzed to determine atomic positions and bond parameters.
Main Results:
- The asymmetric unit contains two independent molecules of C9H6N2S.
- Both molecules exhibit near planarity, with small dihedral angles (3.5(2)° and 5.7(2)°) between the thiophene and malononitrile rings.
- Crystal packing is characterized by C-H⋯N interactions, leading to the formation of parallel-oriented sheet structures.
Conclusions:
- The determined crystal structure provides insights into the solid-state behavior of this cardiovascular drug intermediate.
- The observed molecular planarity and intermolecular interactions are important factors for its chemical properties and potential applications.
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