Table 4.
Compound | D—H⋯A | d(D—H) | d(H⋯A) | d(D⋯A) | <(DHA) | Symmetry |
---|---|---|---|---|---|---|
(1) | N3—H3A ⋯O3 | 0.860 | 1.950 | 2.640 | 136.35 | |
C1—H1C ⋯O1 | 0.930 | 1.630 | 2.499 | 146.90 | ||
C22—H22B⋯O2 | 0.960 | 1.640 | 2.513 | 138.40 | ||
(2) | N3—H3A ⋯O3 | 0.860 | 1.945 | 2.614 | 133.74 | |
C1—H1C ⋯O1 | 0.970 | 1.642 | 2.462 | 130.50 | ||
C2—H2B ⋯O4 | 0.970 | 1.570 | 2.317 | 154.30 | ||
O6—H6 ⋯O8 | 0.820 | 2.541 | 3.180 | 135.81 | ||
O7—H7 ⋯O8 | 0.820 | 1.801 | 2.620 | 176.05 | —x + 1/2, y − 1/2, z | |
O9—H9 ⋯O11 | 0.820 | 1.754 | 2.505 | 151.35 | −x + 1/2, y + 1/2, z | |
O11—H11 ⋯O9 | 0.820 | 1.791 | 2.505 | 144.61 | −x + 1/2, y − 1/2, z | |
O6—H6 ⋯O9 | 0.820 | 2.321 | 3.130 | 169.09 | ||
O10—H12A⋯O12 | 1.221 | 1.738 | 2.732 | 134.09 | ||
(1) (Ref. Stepanovs and Mishnev (2012) | N3—H3A⋯O4 | 0.880 | 1.940 | 2.622 | 134.00 | |
(2) (Ref. Yathirajan et al. (2005) | N14—H14⋯O3 | 0.930 | 1.880 | 2.764 (6) | 159.00 | |
N14—H14⋯O62 | 0.930 | 2.300 | 2.911 (6) | 123.00 | ||
N32—H32⋯O27 | 0.880 | 1.940 | 2.622 (6) | 134.00 | ||
O12—H12⋯O38 | 0.840 | 1.980 | 2.771 (7) | 157.00 | 1 − x, 2 − y, 1 − z | |
O3—H3⋯O61 | 0.840 | 1.770 | 2.605 (5) | 173.00 | 3/2 − x, y − 1/2, z | |
O52—H52⋯O62 | 0.840 | 1.730 | 2.490 (6) | 149.00 | 3/2 − x, y − 1/2, z | |
O1W—H1WA⋯O1 | 0.840 | 2.110 | 2.946 (13) | 179.00 | 1/2 + x, y, 1/2 − z | |
O1W—H1WB⋯O51 | 0.840 | 1.840 | 2.678 (16) | 179.00 |