Article detail · 2021
Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylidene]aniline
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
- Year
- 2021
- ISSN
2056-9890- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
English (OpenAlex)
The title compound, C12H9N3O4S, synthesized by condensation of 5-nitrothiophene-2-carbaldehyde and 2-methyl-3-nitroaniline, crystallizes in the orthorhombic space group P212121. In the molecule, the aromatic benzene and thiophene rings are twisted with respect to each other, making a dihedral angle of 23.16 (7)°. In the crystal, molecules are linked by intermolecular C—H...O hydrogen bonds into chains extending along the c-axis direction. Weak π–π stacking interactions along the a-axis direction provide additional stabilization of the crystal structure. The roles of the various intermolecular interactions were clarified by Hirshfeld surface analysis, which reveals that the crystal packing is dominated by O...H (39%) and H...H (21.3%) contacts. The crystal studied was refined as a two-component inversion twin.
Topics
- Crystal structures of chemical compounds
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Phenothiazines and Benzothiazines Synthesis and Activities
Primary topic Crystal structures of chemical compounds