Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylidene]aniline

Abstract

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.

Crystal structure and Hirshfeld surface analysis of (Z)-4-{[4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid

“…The S1-C13 and S1-C14 bond lengths are 1.727 (4) and 1.716 (3) A ˚, typical of a single bond. These values are comparable to those reported previously [1.718 (4) A ˚ (Kansiz et al, 2021) and 1.727 (9) A ˚ (Qadir et al, 2021)], but are longer than the values of 1.685 (4) and 1.698 (3) A ˚reported by Albayati et al (2020).…”

Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights

“…The N-bound H atom was located in a difference Fourier map and refined with Uiso(H) = 1.2 UeqN) and a distance restraint. The C-bound H atoms were positioned geometrically (C-H = 0.93, 0.96, and 0.97 Å) and refined using a riding model, with Uiso(H) = 1.5 Ueq(C) for methyl H atoms and 1.2 Ueq(C) for other H atoms [21][22][23][24]. The detailed geometric parameters of 1 and 2 are given in Tables S10-S13.…”

Mechanochemical synthesis of 3-EtO-salen and 3-EtO-salophen Co(II) and Fe(III) metal complexes from precursors in a single step without isolating the ligand

“…The typical solvent-based synthesis in two steps has been reported from aldehyde and diamine is the most extensively used methodology in the synthesis of Salophen and Salen Schiff-bases complexes [11][12][13][14][15][16][17][18][19]. The technique is lengthy, involves the isolation of Salophen and Salen ligands, and uses volatile organic solvents.…”