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

Exp.: experimental data; Cal.: calculated data (6-31G(TM)^**+ (6D) basis set).