Skip to main content
. 2021 Feb 22;11(14):8178–8197. doi: 10.1039/d0ra10539b

Hydrogen bond and intermolecular interaction geometries (Å, °) for compounds 2 and 3a.

D–H⋯A D–H H⋯A D⋯A ∠D–H⋯A
2
N003–H003⋯N004i 0.83 (2) 2.18 (2) 3.007 (2) 176 (2)
C007–H007⋯O002ii 1.00 (2) 2.41 (2) 3.388 165
3
O1–H1B⋯O004 0.850 1.9771 2.773 (7) 155.4
N00B–H00B⋯O004 0.84 (2) 2.00 (2) 2.832 (1) 173 (2)
N00C–H00C⋯O003 0.85 (2) 2.09 (2) 2.932 (1) 169 (2)
N00D–H00D⋯N006i 0.88 (2) 2.17 (2) 3.043 (1) 173 (2)
N008–H008⋯N005i 0.88 (2) 2.10 (2) 2.953 (1) 162 (1)
N00A–H00A⋯N007i 0.87 (2) 2.15 (2) 2.995 (1) 163 (2)
N009–H009⋯N00Ei 0.82 (2) 2.13 (2) 2.938 (1) 173 (2)
C00U–H00U⋯N00Fii 0.950 2.527 3.318 (2) 140.72
C012–H012⋯C00Mii 0.950 2.822 3.542 (2) 133.38
C014–H014⋯O1iii 0.950 2.532 3.352 (8) 144.5
π⋯π* 3.678
a

Symmetry transformations used to generate equivalent atoms for 2: (i) Inline graphic, Inline graphic, Inline graphic; (ii) Inline graphic, Inline graphic, Inline graphic; for 3: (i) Inline graphic, Inline graphic, Inline graphic; (ii) Inline graphic, Inline graphic, Inline graphic; (iii) −x, −y +1, −z +1; *For π⋯π interactions d(D⋯A) = Cg⋯Cg and for C–H⋯π interactions d(H⋯A) = H⋯Cg, where Cg = centroid of the aromatic pyridine rings.