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Table 6 Comparison of the selected value of experimental and calculated bond length, bond angle of compound 3a

From: Synthesis and antioxidant properties of 2-(3-(hydroxyimino)methyl)-1H-indol-1-yl)acetamide derivatives

Compounds DFT/B3LYP with 6-311G(d,p) X-ray
Bond length (A°)
 C(9)-N(1) 1.376 1.341(2)
 C(8)-C(9) 1.399 1.358(2)
 C(7)-C(8) 1.398 1.372(3)
 C(6)-C(7) 1.393 1.407(2)
 C(14)-Cl(21) 1.719 1.735(3)
 N(1)-C(19) 1.470 1.425(2)
 C(18)-O(20) 1.208 1.241(3)
 C(18)-C(19) 1.509 1.514(2)
 N(17)-C(18) 1.369 1.357(2)
 C(13)-N(17) 1.345 1.340(2)
Bond angle (°)
 C(9)-N(1)-C(19) 124.87 125.02(12)
 H(31)-C(12)-C(13) 120.00 120.43(14)
 C(13)-C(12)-C(11) 119.99 119.78(13)
 H(30)-C(11)-C(16) 119.99 120.17(12)
 H(30)-C(11)-C(12) 119.99 120.28(14)
 C(16)-C(11)-C(12) 120.00 120.13(13)
 H(29)-C(10)-N(22) 116.54 117.73(12)
 C(3)-C(10)-N(22) 123.59 122.87(12)
 C(3)-C(10)-N(22) 120.00 121.49(13)
 C(9)-N(1)-C(19) 124.87 125.38(12)