Skip to main content

Advertisement

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