Table 1.
Interatomic distances (Å) and angles (°), and potential energies (kJ/mol) of conformers studied.
| Conformers | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | |
| Distances | ||||||||||
| C(1)-C(2) | 1.51 | 1.50 | 1.50 | 1.51 | 1.50 | 1.50 | 1.50 | 1.50 | 1.51 | 1.50 |
| C(2)-C(3) | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 | 1.54 | 1.53 |
| C(2)-N(1) | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 |
| C(3)-S(1) | 1.83 | 1.82 | 1.82 | 1.82 | 1.83 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 |
| C(4)-S(1) | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 |
| C(4)-S(2) | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 | 1.82 |
| C(5)-S(2) | 1.82 | 1.83 | 1.82 | 1.82 | 1.82 | 1.83 | 1.82 | 1.83 | 1.82 | 1.82 |
| C(5)-C(6) | 1.53 | 1.54 | 1.53 | 1.53 | 1.54 | 1.54 | 1.53 | 1.53 | 1.54 | 1.54 |
| C(6)-C(7) | 1.51 | 1.51 | 1.51 | 1.51 | 1.51 | 1.51 | 1.51 | 1.51 | 1.51 | 1.51 |
| C(6)-N(2) | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 | 1.46 |
| C(1)-O(1) | 1.25 | 1.26 | 1.25 | 1.26 | 1.26 | 1.26 | 1.26 | 1.26 | 1.26 | 1.26 |
| C(1)-O(2) | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 |
| C(7)-O(3) | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 | 1.39 |
| C(7)- O(4) | 1.25 | 1.26 | 1.25 | 1.26 | 1.26 | 1.26 | 1.26 | 1.26 | 1.26 | 1.26 |
| S-S | 2.98 | 2.96 | 2.96 | 2.96 | 2.96 | 3.00 | 2.98 | 2.96 | 2.96 | 2.96 |
| Angles | ||||||||||
| C(1)-C(2)-C(3) | 111.12 | 110.55 | 109.92 | 111.91 | 111.38 | 109.59 | 109.61 | 111.07 | 112.94 | 110.54 |
| C(2)-C(3)-S(1) | 110.69 | 110.50 | 110.97 | 110.57 | 112.35 | 110.89 | 111.04 | 110.45 | 112.10 | 110.89 |
| C(3)-S(1)-C(4) | 95.69 | 94.66 | 94.72 | 94.68 | 94.76 | 95.91 | 94.74 | 94.76 | 94.68 | 96.19 |
| S(1)-C4)-S(2) | 109.67 | 108.96 | 108.93 | 108.93 | 108.85 | 109.59 | 109.68 | 108.89 | 108.93 | 108.93 |
| C(4)-S(2)-C(5) | 94.71 | 94.71 | 94.74 | 94.73 | 94.77 | 96.91 | 95.66 | 94.78 | 94.68 | 96.17 |
| S(2)-C(5)-C(6) | 110.55 | 112.83 | 110.91 | 110.75 | 112.37 | 111.77 | 110.77 | 110.82 | 110.95 | 111.27 |
| C(5)-C(6)-C(7) | 110.37 | 113.71 | 111.00 | 111.17 | 111.71 | 112.23 | 111.20 | 111.82 | 113.08 | 110.19 |
| O(1)-C(1)-O(2) | 118.84 | 120.18 | 118.96 | 119.87 | 120.11 | 120.24 | 119.96 | 118.72 | 118.84 | 120.19 |
| O(3)-C(7)-O(4) | 119.88 | 118.64 | 118.95 | 118.83 | 118.76 | 118.72 | 118.03 | 118.76 | 118.72 | 118.82 |
| C(1)-C(2)-N(1) | 109.37 | 110.79 | 109.62 | 110.49 | 110.26 | 110.39 | 110.29 | 111.07 | 110.07 | 110.73 |
| C(5)-C(6)-N(2) | 110.10 | 111.74 | 110.07 | 110.91 | 111.55 | 111.49 | 110.89 | 111.20 | 109.30 | 111.92 |
| C(2)-C(1)-O(1) | 119.65 | 120.24 | 119.46 | 119.33 | 120.38 | 119.90 | 119.55 | 119.19 | 120.78 | 120.23 |
| C(2)-C(1)-O(2) | 121.50 | 119.56 | 121.56 | 120.79 | 119.47 | 119.85 | 120.49 | 122.07 | 120.67 | 119.57 |
| C(6)-C(7)-O(3) | 120.63 | 120.49 | 121.62 | 121.51 | 120.30 | 120.48 | 121.51 | 119.98 | 120.65 | 121.57 |
| C(6)-C(7)-O(4) | 119.42 | 120.81 | 119.41 | 119.65 | 120.92 | 120.77 | 119.65 | 119.25 | 120.61 | 119.59 |
| Energy (×10−8) | −3.01 | −6.19 | −4.55 | −2.72 | −2.06 | −3.27 | −3.86 | −4.18 | −2.47 | −4.75 |