Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-N-[(E)-(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

ABSTRACT: The title compound, C₁₂H₉N₃O₄S, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the ortho-rhom-bic space group P2₁2₁2₁. In the mol-ecule, the aromatic benzene and thio-phene rings are twisted with respect to each other, making a dihedral angle of 23.16?(7)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into chains extending along the c-axis direction. Weak ?-? stacking inter-actions along the a-axis direction provide additional stabilization of the crystal structure. The roles of the various inter-molecular inter-actions 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.

SUBMITTER: Kansiz S 

PROVIDER: S-EPMC7869546 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature