Research Article
Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea
Table 4
Selected bond angles and torsion angles for compound 1, a comparison between experimental and theoretical data.
| Atoms | Experimental | Calculated |
| Bond angle | C1–C2–C3 | 112.9(4) | 111.391 | C1–C2–C4 | 125.8(5) | 109.523 | C4–C2–C3 | 110.5(4) | 111.876 | C2–C4–N1 | 117.7(4) | 114.192 | C4–N1–C5 | 126.4(3) | 125.221 | N1–C5–S1 | 120.3(3) | 123.101 | S1–C5–N2 | 122.4(3) | 122.101 | N1–C5–N2 | 117.2(3) | 114.798 | C5–N2–C6 | 125.2(3) | 129.550 | N2–C6–C7 | 114.4(3) | 112.036 | C6–C7–C8 | 113.3(4) | 112.558 | C6–C7–C9 | 109.0(4) | 112.701 | C9–C7–C8 | 110.9(4) | 111.702 |
| Torsion angle | C4–N1–C5–S1 | 171.91 | 170.09 | S1–C5–N2–C6 | 0.22 | 0.91 | C5–N1–C4–C2 | 150.89 | 149.07 | C5–N2–C6–C7 | 89.97 | 85.70 | N1–C4–C2–C1 | 43.49 | 45.76 | N1–C4–C2–C3 | 175.10 | 173.75 | N2–C6–C7–C8 | 60.57 | 60.73 | N2–C6–C7–C9 | 175.35 | 175.26 |
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