Supramolecular self-assembly of a coumarine-based acylthiourea synthon directed by π-stacking interactions: Crystal structure and Hirshfeld surface analysis

Supramolecular architecture in 1:1 cocrystal of N-carbamothioylacetamide and N,N′-thiocarbonyldiacetamide from the attempted synthesis of 1,3-diacetyl-2-thioxoimidazolidine-4,5-dione (a thioparabanic acid derivative)

“…Both the co-crystal and the previously reported N -carbamothioylacetamide have the same space group of P -1 [ 30 ]. However, further literature search revealed that the crystal structure of the ring-substituted thiourea compounds are available [ 31 , 32 ]. The structure reported in this reference (CDS refcode KECHIJ01 and deposition number 1009665) [ 30 ], was the only structure which shared very close identities with the titled co-crystal, asides from the others with ring structures and thiourea moieties, whose properties have been well documented [ 31 , 32 ].…”

“…However, further literature search revealed that the crystal structure of the ring-substituted thiourea compounds are available [ 31 , 32 ]. The structure reported in this reference (CDS refcode KECHIJ01 and deposition number 1009665) [ 30 ], was the only structure which shared very close identities with the titled co-crystal, asides from the others with ring structures and thiourea moieties, whose properties have been well documented [ 31 , 32 ]. It is worthy of note that the stabilization of the co-crystal was ensured by both intra- and inter-molecular –C=O···H interactions, just as were observed in previous similar studies [ 31 , 32 , 33 , 34 ].…”

Understanding the conformational changes and molecular structure of furoyl thioureas upon substitution

“…Intermolecular contacts were also explored using both Hirshfeld surfaces and fingerprint plots. In recent years, many research groups have used Hirshfeld surfaces [70,71] and their two-dimensional fingerprints as an important tool to visualize and analyze structural properties in relation to packing patterns [72], including those observed in thiourea compounds [73,74]. The intermolecular interactions of I and II were analyzed using the Hirshfeld surface and the corresponding twodimensional fingerprint plots [75] are shown in the Fig.…”

The effect of chalcogen substitution on the structure and spectroscopy of 4,7-dimethyl-2H-chromen-2-one/thione analogues

“…The analysis of the Raman spectra allows for a clear assignment of the C-C stretching modes in the benzopyrone ring, with signals at 1559, 1512 and 1412 cm -1 . 14,45 (14) a' / ν as CH 3 -Ph (82) 3079 (9) a''/ν as CH 3 -Py (100) 3076 (13) a''/ν as CH 3 -Ph (100) 3030 (11) a'/ ν s CH 3 -Py (99) 3027 (25) a'/ ν s CH 3 247(<1) a'' / γ C 4 C 10 C 5 C 9 (56); γ C 3 C 4 C 10 C 12 (16); τ C 5 C 6 C 7 C 8 (27) 220(1) a' / δCC (43); δ O-C 9 -C 8 (16) 204 m 205(2) a'' / τ H-C 12 -C 4 -C 10 (68); τ C 3 -C 4 -C 10 -C 9 (32) 171 w 167(<1) a'' / τ C3-C4-C10-C9 (51); γ C-CH3 Py(29) 117 w 100(<1) a'' / τ C 2 -O-C 9 -C 8 (43); τ C 6 -C 7 -C 8 -C 9 (24); γ OC 10 -C 8 -C 9 (23) 89(2) a'' / τ C 2 -O-C 9 -C 10 (46); τ C 7 -C 8 -C 9 -C 10 (35); τ C 5 -C 6 -C 7 -C 8 (18) 43(<1) a'' / τ C-CH 3 Ph (84); γ C 13 -C 6 -C 8 -C 7 (11) a Band intensities and shape: vs = very strong; s = strong; m = medium; w = weak; vw = very weak, sh: shoulder, br: broad. b In parenthesis computed IR intensities in Km/mol are given.…”

“…designed a series of coumarin compounds that inhibit DNA gyrase protein -involved in replication and transcription of bacterial circular DNA-a target for antibacterial agents. 8 Substitutions on the benzopyrone ring influence the chemical, structural 9 and biological properties of coumarins. [10][11][12] Moreover, a large degree of structural and chemical diversity is reached by introducing different heteroatoms in the 1-and/or 2-positions of the 1-benzopyran-2one group.…”