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Table 1 Comparison of the calculated vs. experimental bond lengths and bond angles for compound 1

From: New dicoumarol sodium compound: crystal structure, theoretical study and tumoricidal activity against osteoblast cancer cells

Moiety

Theor. bond length, Ao

Exp. bond length, Ao

Moiety

Theor. bond angle o

Exp. bond angle o

Na-O (coumarin)

2.40, 2.48

2.41, 2.47

O-Na-O

80.12

89.44

Na-O (methanolic)

2.32

2.31

Na-O (methanolic)

97.08, 100.98

100.56, 106.33