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. 2015 Jan 24;23(5):504–514. doi: 10.1016/j.jsps.2015.01.019

Table 4.

Comparison of hydrogen bondings between this work and related structure (Å and °).

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