Research Article
Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds
Table 2
Selected geometric parameters in compounds (1) and (2) (Å and °).
| Bond lengths and angles | (1) | (2) | (Exp.) | (Cal.) | (Exp.) | (Cal.) |
| C1–C6 | 1.508(3) | 1.526 | 1.501(7) | 1.524 | C5–C6 | 1.545(3) | 1.566 | 1.552(7) | 1.567 | C1–O1 | 1.203(3) | 1.213 | 1.217(7) | 1.213 | C2–O2 | 1.207(2) | 1.218 | 1.199(7) | 1.218 | N1–C2 | 1.381(3) | 1.395 | 1.375(8) | 1.396 | N4–C8 | 1.154(3) | 1.168 | 1.153(7) | 1.168 | C1–N1–C2 | 112.4(16) | 112.4 | 111.5(4) | 112.4 | C1–N1–C7 | 124.0(2) | 124.4 | 125.2(5) | 124.2 | C2–N1–C7 | 121.9(2) | 122.7 | 123.3(5) | 123.0 | C6–N2–C3 | 109.3(19) | 109.2 | 108.2(7) | 109.1 |
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Exp.: experimental data; Cal.: calculated data (6-31G(TM)**+ (6D) basis set).
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