Research Article
Crystal Structure and Molecular Mechanics Modelling of 2-(4-Amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole
Table 3
Selected geometrical values of the experimentally and molecular mechanics obtained structures of the title compound.
| | Bond angles (°) | EXP. | MM. | Bond length () | EXP. | MM. |
| | C8–S1–C10 | 92.35 () | 94.2 | S2–C10 | 1.67 () | 1.70 | | C6–C5–C4 | 116.3 () | 117.5 | C9–N3 | 1.38 () | 1.41 | | C12–C17–C16 | 120.5 () | 120.4 | C8–C7 | 1.42 () | 1.463 | | N3–C9–N1 | 121.4 () | 121.5 | C7–O1 | 1.37 () | 1.37 | | C8–C7–O1–C1 | 179.8 () | 176.6 | C1–C6 | 1.38 () | 1.395 | | S1–C8–C7–O1 | 0.091 () | 20.6 | N3–C11 | 1.46 () | 1.46 | | C8–S1–C10–S2 | 177.1 () | 145.6 | C11–C12 | 1.511 () | 1.516 | | N2–C1–C6–C5 | 179.5 () | 178.1 | N2–C7 | 1.30 () | 1.298 | | C5–C6–O1–C7 | 178.3 () | 176.7 | N3–C10 | 1.37 () | 1.43 | | C7–C8–C9–N3 | 176.4 () | 174.5 | C9–N1 | 1.34 () | 1.41 | | N3–C11–C12–C17 | 21.83 () | 50.74 | C6–C5 | 1.39 () | 1.400 | | N3–C11–C12–C13 | 158.2 () | 133.36 | C1–C2 | 1.36 (6) | 1.400 |
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