Table 2. Potential Hydrogen Bonds and Short Ring Interactionsa.
|
Potential hydrogen bonds | |||||
|---|---|---|---|---|---|
| donor-H···acceptor | D-H (Å) | H···A (Å) | D···A (Å) | D-H···A (°) | symmetry |
| FA | |||||
| N1—H1···O1 | 0.86 | 2.14 | 2.70(2) | 122 | |
| O2—H2···O1 | 0.82 | 1.85 | 2.66(2) | 174 | 3/2 – x, 1/2 – y, −z |
| C12–H12···O2 | 0.93 | 2.38 | 2.73(2) | 102 | |
| FAM | |||||
| N1–H1···O1 | 0.861(10) | 2.079(14) | 2.734(13) | 132.4(10) | |
| O3–H15A···O1 | 0.82(6) | 2.48(8) | 3.268(6) | 160(18) | 3/2 – x, −1/2 + y, 1/2 – z |
| C15–H15A···O1 | 0.959(15) | 1.928(16) | 2.795(5) | 149.2(19) | 1 – x, 1 – y, −z |
| C15–H15B···O2 | 0.97(4) | 1.83(4) | 2.787(8) | 174(4) | –1/2 + x, 1/2 – y, –1/2 + z |
| C15–H15C···O2 | 0.961(8) | 1.832(6) | 2.787(6) | 172.4(19) | |
| Short ring and C–H···Cg interactions | ||||||
|---|---|---|---|---|---|---|
| Cg(I) | Cg(J) | Cg(I)-Cg(J) (Å) | α (°) | β (°) | γ (°) | symmetry |
| FA | ||||||
| Cg1 | Cg1 | 5.17(4) | 0.0(2) | 36.4 | 36.4 | x, −1 + y, z |
| Cg1 | Cg1 | 5.17(4) | 0.0(2) | 36.4 | 36.4 | x, 1 + y, z |
| Cg1 | Cg2 | 4.79(4) | 43.3(2) | 28.7 | 65.6 | x, 1 + y, z |
| Cg2 | Cg1 | 5.25(4) | 72.1(2) | 29.0 | 84.3 | x, −y, 1/2 + z |
| Cg2 | Cg2 | 5.17(4) | 0.03(18) | 50.0 | 50.0 | x, −1 + y, z |
| Cg2 | Cg2 | 5.17(4) | 0.03(18) | 50.0 | 50.0 | x, 1 + y, z |
| C9–H9 | Cg1 | 2.87 | 9.86 | x, −1 + y, z | ||
| FAM | ||||||
| Cg1 | Cg1 | 5.584(11) | 0.0(3) | 52.0 | 52.0 | 1 – x, 1 – y, 1 – z |
| Cg1 | Cg1 | 5.708(6) | 76.0(3) | 23.2 | 89.8 | –1/2 + x, 1/2 – y, −1/2 + z |
| Cg1 | Cg2 | 5.470(7) | 46.6(3) | 35.4 | 82.0 | –1 + x, y, −1 + z |
| Cg1 | Cg2 | 5.277(8) | 60.1(3) | 42.4 | 37.7 | –1/2 + x, 1/2 – y, −1/2 + z |
| Cg2 | Cg1 | 5.277(8) | 60.1(3) | 37.7 | 42.4 | 1/2 + x, 1/2 – y, 1/2 + z |
| Cg2 | Cg2 | 5.090(5) | 31.1(2) | 36.6 | 61.7 | –1/2 + x, 1/2 – y, –1/2 + z |
a
Cg(I) and Cg(J): centroids of the rings, Cg(I)-Cg(J): centroid distance between ring I and ring J, α: dihedral angle between mean planes I and J, β:angle between the centroid vector Cg(I)···Cg(J), the normal to the plane (I), γ: angle between the centroid vector Cg(I)···Cg(J), the normal to the plane (J), and slippage: distance between Cg(I) and perpendicular projection of Cg(J) on ring I (Ang).