obtained by Ray X diffraction

\* Theoretical parameters calculated at B3LYP/6-311++G\*\* level of theory

Table 2. Geometrical parameters for all compounds of the series



the electrostatic repulsion between the two lone pairs on N and O. Hence, a strong red color

4-(2'-furyl)- Imidazole\*

1.369 1.359

1.382 1.377 1.366

1.364

Distances (Å) *anti syn anti syn anti syn* 

C=Cimidazole 1.345 1.379 1.377 1.380 1.380 1.367 1.367

C-C 1.413 1.429 1.432 1.431 1.431 1.435 1.435

C, N-Cinter-ring 1.438 1.450 1.445 1.439 1.439 1.392 1.389

N1-C2-N3 111.6 (2) 111.8 111.8 111.6 105.3 111.8 111.7

C2-N3-C4 105.6 (2) 105.5 105.3 105.6 111.8 105.6 105.7

N3-C4-C5 108.7 (2) 110.2 110.0 110.7 107.3 110.7 110.7

C4-C5-N1 108.4 (2) 105.1 110.8 104.6 104.4 105.3 105.4

C5-N1-C2 105.6 (2) 107.2 107.3 107.3 111.0 106.3 106.3

C6-C10-C11 107.1 (2) 106.6 106.4 106.4 106.5 105.6 105.5

C10-C11-C12 106.6(24) 106.0 106.0 106.2 106.2 106.5 106.6

C11-C12-O13 110.6(4) 110.5 110.6 110.3 110.4 110.0 111.1

C12-O13-C6 106.6(6) 107.3 106.9 107.3 107.2 106.5 106.6

O13-C6-C10 109.2 (2) 109.5 109.8 109.5 109.5 110.2 110.0

\* Theoretical parameters calculated at B3LYP/6-311++G\*\* level of theory Table 2. Geometrical parameters for all compounds of the series

1.365 1.358

1.383 1.378 1.366

1.365 1.370 5-(2'-furyl)- Imidazole\*

> 1.369 1.357

> 1.385 1.372 1.366

> 1.364 1.367

1.369 1.358

1.385 1.373 1.367

1.365 1.367 N-(2'-furyl)- Imidazole\*

> 1.360 1.356

> 1.380 1.379 1.392

> 1.372 1.360

1.360 1.356

1.380 1.379 1.390

1.370 1.359

on both atoms is observed in the corresponding Figure 3.

Imidazole#

1.343 1.319

1.374 1.369 1.342

C-O 1.362 1.361

Parameters 2-(2'-furyl)-

C=Cfuran

C-N

Ángles (Degrees)
