Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

Table 1 Match factor, RMS of assignment, structure purity, reliability, R² of possible isomers related to experimental ¹H NMR data

Experimental ¹H-NMR	Isomer A	Isomer B	Isomer C
Match factor	0.94	0.44	0.19
RMS of assignment (ppm)	0.62	0.87	0.77
Structure purity (%)	99.0	87.0	86.8
Reliability (%)	87.0	74.7	68.5
R²	0.97	0.88	0.89