Crystal structure of (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]hydrazinecarbothioamide

Abstract

In the title compound, C 12 H 11 N 3 O 2 S, the dihedral angle between the 4H-chromen-4-one ring system and the -CH N-NH-CS-NH-unit is 6.22 (1) . In the crystal, inversion dimers linked by pairs of N-HÁ Á ÁO hydrogen bonds generate R 2 2 (14) loops. The dimers are reinforced by a pair of C-HÁ Á ÁO interactions, which generate R 2 2 (10) loops.

Synthesis, characterization, and self‐assembly of fluorescent fluorine‐containing liquid crystals

“…Crystal information was gathered on a Bruker AXS diffractometer with a CCD APEX II detection system (APEX2 2014 11). [5,32,33] Materials and reagents (Sigma-Aldrich) were used as received without further purification. All experimental details for the synthesis procedures are given in the Supporting Information.…”

Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach

“…The resultant mixture was cooled, filtered, washed with ethanol and dried in vacuum. The compound has been recrystallized from hot ethanol yielding colourless block crystals [27] .…”

Crystal structures of two hydrazinecarbothioamide derivatives: (E)-N-ethyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]hydrazinecarbothioamide hemihydrate and (E)-2-[(4-chloro-2H-chromen-3-yl)methylidene]-N-phenylhydrazinecarbothioamide

“…A search of the Cambridge Structural Database (Version 5.36; last update Nov. 2014; Groom & Allen, 2014) for similar structures gave 3 hits, one of which is a copper(II) complex, dibromo-(2-{[6-methyl-4-(oxo)-4H-chromen-3-yl]methylene}-N-phenylhydrazinecarbothioamide)copper (Ilies et al, 2014). The other two include, N-methyl-2-[(4-oxo-4H-chromen-3yl)methylene] hydrazinecarbothioamide (III) (Vimala et al, 2014), which is the N-methyl derivative of compound (I), and (E)-2-[(4-chloro-2H-chromen-3-yl)methylene]-N-cyclohexylhydrazine carbothioamide (IV) (Gangadharan et al, 2014), which is the N-cyclohexane derivative of compound (II). The bond distances and angles in compounds (I) and (III) are very similar, as are those in compounds (II) and (IV).…”