Table 4. Experimental (SCXRD) and computed unit-cell parameters (P2/c, Z = 4) for the structural models of leucopterine (T1 and T8) hemihydrate.
Relative energies with respect to T1. ‘Gas’: single molecule in the gas phase, by GAUSSIAN09; ‘Solid’: in the solid state, by Quantum ESPRESSO with the two vdW-DF2 methods optB88. 1H, 13C and 15N chemical shift RMSEs for the computed structures.
| Structure | ΔE (kJ mol−1) | 1H RMSE (ppm) | 13C RMSE (ppm) | 15N RMSE (ppm) | Volume (Å3) | a (Å) | b (Å) | c (Å) | β (°) | |
|---|---|---|---|---|---|---|---|---|---|---|
| Gas | Solid | |||||||||
| SCXRD | – | – | – | – | – | 710.274 | 8.0781 | 4.7930 | 18.3452 | 90.2238 |
| T1 | 0.00 | 0.00 | 0.6 | 1.8 | 3.5 | 710.724 | 8.091 | 4.764 | 18.440 | 90.519 |
| T8 | 18.28 | 126.64 | 0.6 | 5.2 | 27.6 | 859.248 | 7.796 | 6.385 | 18.534 | 68.644 |