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Table 4 Calculated and experimental bond lengths and angles of N-(pyridin-2-yl)hydrazinecarbothioamide

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

Bond length (Å)

Experimental

Calculated

Bond angle (°)

Experimental

Calculated

N(11)–H(19)

0.960

1.017

H(19)–N(11)–H(18)

119.98

106.253

N(11)–H(18)

0.961

1.020

H(19)–N(11)–N(9)

120.95

108.166

N(9)–H(17)

0.959

1.011

H(18)–N(11)–N(9)

119.07

108.041

N(9)–N(11)

0.960

1.403

H(17)–N(9)–N(11)

118.54

113.006

C(8)–S(10)

1.694

1.659

H(17)–N(9)–C(8)

119.25

117.287

C(8)–N(9)

1.322

1.375

N(11)–N(9)–C(8)

121.93

123.165

N(7)–H(16)

0.960

1.011

S(10)–C(8)–N(9)

123.68

123.344

N(7)–C(8)

1.373

1.386

S(10)–C(8)–N(7)

118.41

125.997

C(6)–H(15)

0.960

1.086

N(9)–C(8)–N(7)

117.86

110.598

C(5)–H(14)

0.961

1.083

H(16)–N(7)–C(8)

120.06

115.499

C(5)–C(6)

1.373

1.392

H(16)–N(7)–C(2)

100.36

115.529

C(4)–H(13)

0.960

1.084

C(8)–N(7)–C(2)

129.58

127.311

C(4)–C(5)

1.378

1.393

H(15)–C(6)–C(5)

116.44

120.511

C(3)–H(12)

0.960

1.084

H(15)–C(6)–N(1)

119.79

115.736

C(3)–C(4)

1.368

1.388

C(5)–C(6)–N(1)

123.76

123.746

C(2)–N(7)

1.393

1.411

H(14)–C(5)–C(6)

119.30

120.536

C(2)–C(3)

1.404

1.401

H(14)–C(5)–C(4)

122.56

121.507

N(1)–C(6)

1.339

1.334

C(6)–C(5)–C(4)

118.12

117.957

N(1)–C(2)

1.333

1.329

H(13)–C(4)–C(5)

120.68

120.811

   

H(13)–C(4)–C(3)

119.40

120.179

   

C(5)–C(4)–C(3)

119.92

119.003

   

H(12)–C(3)–C(4)

122.34

121.139

   

H(12)–C(3)–C(2)

119.57

120.609

   

C(4)–C(3)–C(2)

118.09

118.243

   

N(7)–C(2)–C(3)

118.27

118.948

   

N(7)–C(2)–N(1)

119.09

117.693

   

C(3)–C(2)–N(1)

122.65

123.293

   

C(6)–N(1)–C(2)

117.45

117.728