2. Metrical Parameters of Hydrogen Bonding Interactions in the Two Fex Conformers and Its Two Metabolites .
| D–H···A | d(D–H) | d(H···A) | d(D···A) | <(DHA) |
|---|---|---|---|---|
| Fex conformers | ||||
| C12–H12A···O23#1 | 0.98 | 2.48 | 3.403 | 156.3 |
| C12–H12B···S1#21 | 0.98 | 2.99 | 3.803 | 141.1 |
| C24–H24B···O3#3 | 0.99 | 2.55 | 3.462 | 152.5 |
| C26–H26···S1#4 | 0.95 | 2.90 | 3.794 | 158.1 |
| C31–H31A···O23#4 | 0.98 | 2.59 | 3.366 | 136.1 |
| C31–H31B···O22 #5 | 0.98 | 2.56 | 3.371 | 139.9 |
| C32–H32A··· O3 #6 | 0.98 | 2.49 | 3.358 | 148.1 |
| Fex–SO | ||||
| C2–H2···O3#7 | 0.95 | 2.41 | 3.319 | 160.1 |
| C6–H6···O4#8 | 0.95 | 2.46 | 3.409 | 175.0 |
| C11–H11B···N2#9 | 0.98 | 2.67 | 3.315 | 124.0 |
| C12–H12A···O2#10 | 0.98 | 2.42 | 3.099 | 125.9 |
| C12–H12B···N2#11 | 0.98 | 2.66 | 3.493 | 142.6 |
| C12–H12C···O4#12 | 0.98 | 2.26 | 3.155 | 151.2 |
| Fex–SO2 | ||||
| C6–H6···S1#13 | 0.95 | 2.97 | 3.761 | 141.2 |
| C6–H6···O5#13 | 0.95 | 2.44 | 3.381 | 168.9 |
| C11–H11A···N2#14 | 0.98 | 2.48 | 3.306 | 142.4 |
| C11–H11B···O4#15 | 0.98 | 2.40 | 3.288 | 151.1 |
| C11–H11C···O2#16 | 0.98 | 2.58 | 3.448 | 147.5 |
| C12–H12A···O3#3 | 0.98 | 2.65 | 3.216 | 116.8 |
| C12–H12B··· O3#17 | 0.98 | 2.66 | 3.258 | 120.0 |
| C12–H12B···N2#5 | 0.98 | 2.67 | 3.541 | 147.9 |
| C12–H12C···O5#18 | 0.98 | 2.27 | 3.183 | 154.4 |
a
Symmetry transformations used to generate equivalent atoms: #1: −x, y + 1/2, −z + 3/2; #2: −x + 1, y + 1/2, −z + 3/2; #3: −x + 1, y – 1/2, −z + 3/2; #4: x + 1, −y + 1/2, z + 1/2; #5: x + 1, y, z; #6: −x + 1, −y + 1, −z + 2; #7: −x + 2, y + 1/2, −z + 2; #8: −x, y + 1/2, −z + 1; #9: −x + 1, y – 1/2, −z + 1; #10: −x + 1, y + 1/2, −z + 2; #11: x, y – 1, z; #12: −x, y – 1/2, −z + 1; #13: x – 1/2, −y + 1/2, −z + 1; #14: x + 1/2, −y + 3/2, −z + 1; #15: x – 1, y, z; #16: −x + 3/2, −y + 1, z −1/2; #17: −x + 2, y – 1/2, −z + 3/2; #18: x + 1/2, −y + 1/2, −z + 1.