Bioinorganic Chemistry and Applications / 2023 / Article / Tab 3 / Research Article
New Organotin (IV) Compounds Derived from Dehydroacetic Acid and Thiosemicarbazides: Synthesis, Rational Design, Cytotoxic Evaluation, and Molecular Docking Simulation Table 3 Selected bond distances (Å), angles (°), and torsion angles (°) for compounds 1a , 3a , 3c , and 3d .
Bond distances (Å) 1a 3a 3c 3d Sn2-N6 2.218 (15) 2.193 (2) 2.194 (5) 2.193 (4) Sn2-S3 2.533 (5) 2.563 (1) 2.507 (2) 2.531 (1) Sn2-O1 2.276 (12) 2.160 (2) 2.140 (4) 2.168 (3) Sn2-C15/C21 2.119 (2) 2.126 (4) 2.127 (6) 2.141 (5) Sn2-C19/C25/C27 2.127 (19) 2.123 (3) 2.117 (7) 2.176 (5) O2-C8 1.227 (2) 1.210 (4) 1.217 (8) 1.208 (6) O9-C8 1.389 (2) 1.390 (4) 1.390 (8) 1.393 (6) N5-C4 1.313 (2) 1.302 (4) 1.288 (6) 1.303 (6) S(3)-C4 1.755 (18) 1.751 (3) 1.795 (5) 1.750 (5) N14-C4 1.346 (2) 1.361 (4) 1.360 (7) 1.372 (6) O1-C11A 1.291 (2) 1.295 (4) 1.290 (6) 1.2865 (5) Bond angles (°) O1-Sn2-N6 76.3 (1) 79.1 (1) 80.3 (1) 78.1 (1) O1-Sn2–S3 151.8 (3) 155.1 (1) 158.0 (1) 153.4 (1) O1-Sn2-C15/C21 88.2 (1) 92.5 (1) 91.7 (2) 89.3 (2) O1-Sn2-C19/C25/C27 84.0 (1) 87.9 (1) 87.8 (2) 90.0 (2) S3-Sn2-N6 75.5 (4) 76.3 (1) 77.8 (1) 76.4 (1) S3-Sn2-C15/C21 100.3 (1) 100.3 (1) 101.0 (2) 96.7 (2) S3-Sn2-C19/C25/C27 102.3 (1) 99.2 (1) 100.3 (3) 105.8 (2) N6-Sn2-C15/C21 107.4 (1) 113.8 (1) 109.9 (1) 119.0 (2) N6-Sn2-C219C25/C27 103.1 (1) 114.2 (1) 117.9 (2) 110.6 (2) C15/C21-Sn2-C19/C25/C27 145.7 (1) 131.2 (2) 122.2 (3) 129.0 (2) Torsion angles (°) Sn2-O1-C11A-C7A −45.08 (3) 41.11 (5) 7.98 (4) 35.99 (3) Sn2-N6-C7-C7A −0.68 (2) 0.42 (5) 39.12 (4) 7.65 (3) Sn2-N6-N5-C4 35.31 (2) 27.91 (4) 24.32 (3) 26.50 (3) Sn2-S3-C4-N5 −24.74 (6) 27.85 (3) 20.41 (3) 25.35 (2)