Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds

Table 3

Hydrogen bond geometries of compounds (1) and (2) (Å and °).

D–H⋯A	d(D–H)	d(H⋯A)	d(D⋯A)	<(DHA)	Symmetry equivalent
1
N(3)–H(3A)⋯O(2)	0.86	2.14	2.993(2)	171	1−𝑥+1,𝑦−23,−𝑧+2
N(3)–H(3B)⋯O(2)	0.86	2.54	2.999(2)	115	𝑥,𝑦,𝑧
N(3)–H(3B)⋯N(4)	0.86	2.38	3.125(2)	146	1−𝑥+1,𝑦+23,−𝑧+2
2
N(3)–H(3A)⋯O(1)	0.86	2.03	2.861(7)	164	1𝑥,1−𝑦,−2+𝑧
N(3)–H(3B)⋯N(4)	0.86	2.30	3.136(7)	166	𝑥,1+𝑦,𝑧
C(5)–H(5)⋯O(4)	0.98	2.52	3.455(6)	159	−121+𝑥,2+𝑦,𝑧
C(7)–H(7A)⋯O(3)	0.96	2.56	3.105(8)	116	−123+𝑥,2+𝑦,𝑧
N(3)–H(3B)⋯O(2)	0.86	2.60	3.011(7)	111	𝑥,𝑦,𝑧
C(10)–H(10)⋯O(1)	0.93	2.59	3.352(8)	140	𝑥,𝑦,𝑧