Table 2.
Hydrogen bond geometry (Å, °) for compounds 1–3.
|
D−H⋅⋅⋅A |
D−H |
H⋅⋅⋅A |
D⋅⋅⋅A |
D−H⋅⋅⋅A |
|---|---|---|---|---|
|
1 |
|
|
|
|
|
N10−H10⋅⋅⋅O39=P31 |
0.85 (3) |
2.13 (2) |
2.958 (3) |
165 (3) |
|
N25−H25⋅⋅⋅O9=P1 |
0.85 (3) |
2.14 (3) |
2.964 (3) |
163 (3) |
|
N40−H40⋅⋅⋅O24=P16i |
0.86 (4) |
2.08 (4) |
2.920 (4) |
167 (3) |
|
C20−H20b⋅⋅⋅O39=P31ii |
1.06 (2) |
2.58 (2) |
3.576 (4) |
156 (6) |
|
C5−H5a⋅⋅⋅O6iii |
1.06 (2) |
2.61 (1) |
3.509 (3) |
142 (5) |
|
C5−H5b⋅⋅⋅O24=P16 |
1.06 (1) |
2.60 (1) |
3.612 (3) |
158 (8) |
|
H13a…H38biv |
|
2.11 (3) |
|
|
|
|
|
|
|
|
|
2 |
|
|
|
|
|
N10−H10⋅⋅⋅ O2=P1i |
0.99 (2) |
1.86 (2) |
2.841 (2) |
171 (1) |
|
C9−H9 A⋅⋅⋅O3ii |
1.05 (3) |
2.48 (3) |
3.514 (3) |
168 (2) |
|
C4−H4B⋅⋅⋅O2=P1ii |
1.06 (2) |
2.63 (2) |
3.525 (2) |
142 (1) |
|
C8−H8B⋅⋅⋅O2=P1i |
1.02 (2) |
2.62 (2) |
3.607 (3) |
161 (2) |
|
C14−H14⋅⋅⋅O7iii |
1.03 (2) |
2.52 (2) |
3.284 (2) |
130 (2) |
|
C13−H13⋅⋅⋅π |
– |
2.979 |
– |
128 |
|
C6−H6 A⋅⋅⋅π |
– |
2.931 |
– |
162 |
|
|
|
|
|
|
|
3 |
|
|
|
|
|
C6−H6b⋅⋅⋅O2=P1i |
1.10 (1) |
2.43 (1) |
3.421 (3) |
149 (1) |
|
C4−H4a⋅⋅⋅O2=P1ii |
1.07 (1) |
2.43 (1) |
3.491 (3) |
173 (5) |
|
C4−H4b⋅⋅⋅O2=P1i |
1.06 (1) |
2.43 (1) |
3.407 (2) |
151 (8) |
Symmetry transformations used to generate equivalent atoms for 1: (i) x, y–1, z, (ii) x, y+1, z, (iii) −x, −y+1, −z+1, (iv) x–1, y, z; for 2: (i) −x+1, −y+1, z ‐ ; (ii) −x+ , y, z– , (iii) x– , −y+2, z; for 3: (i) −x+1, −y, −z; (ii) x+1, y, z.