From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations
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 (%)
74.7
68.5
R2
0.97
0.88
0.89