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

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 (%) 87.0 74.7 68.5
R2 0.97 0.88 0.89
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