Table 2. Selected Hydrogen Bond Lengths and Angles in Compounds 1–4.
| D | H | A | d(D–H)/Å | d(H–A)/Å | d(D–A)/Å | ∠(D–H–A)/deg |
|---|---|---|---|---|---|---|
| Compound 1a | ||||||
| N8 | H8 | O1#1 | 0.881(10) | 1.934(11) | 2.811(3) | 173 |
| N3 | H3 | O2#2 | 0.882(10) | 1.971(15) | 2.818(3) | 161 |
| Compound 2b | ||||||
| C7 | H7 | N1#1 | 0.95 | 2.55 | 3.398(4) | 148 |
| Compound 3c | ||||||
| N3 | H3 | N2#1 | 0.886(10) | 2.019(14) | 2.887(4) | 166 |
| C10 | H10 | N5#1 | 0.95 | 2.66 | 3.430(5) | 138 |
| C2 | H2 | N4#2 | 0.95 | 2.47 | 3.324(5) | 149 |
| Compound 4d | ||||||
| C4 | H4 | N51 | 0.93 | 2.60 | 3.501(4) | 164 |
| C21 | H21 | N52 | 0.93 | 2.62 | 3.536(4) | 171 |
a
Compound 1: #1: −1 + x, +y, +z. #2: 2 – x, 1 – y ,–z.
b
Compound 2: #1: 1/2 – x, −1/2 + y, 1/2 – z.
c
Compound 3: #1: 1 – x, −1/2 + y, 1/2 – z. #2: −x, −1/2 + y, 1/2 – z.
d
Compound 4: #1: 3/2 – x, −y, 1/2 + z. #2: 1/2 + x, 1/2 – y, 1 – z.