Table 1.
Comparison of computational crystal structures with the experimental structure.
| Crystal structure | Space group | a/Å (Δa/%) | b/Å (Δb/%) | c/Å (Δc/%) | β/° (Δβ/%) | θtor/° (Δθtor/%) | θher/° (Δθher/%) | RMSD20c/Å | Acrystal/kcal mol −1 | Ecrystal/kcal mol −1 | SPXRD |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1st | P21/c | 37.879 | 7.354 | 7.048 | 99.31 | 54.89, −54.89 | 29.40 | 1.123 | 3.738 (1) | 18.982 (25) | 0.932 (29) |
| 2nd | C2/c | 74.952 | 7.356 | 7.048 | 94.02 | 54.87, −54.87 | 29.43 | 1.218 | 3.745 (2) | 18.994 (26) | 0.932 (28) |
| 3rd | P212121 | 7.385 | 74.836 | 7.061 | 90 | 55.03, −54.76 | 29.77 | 4.959 | 3.997 (3) | 19.447 (56) | 0.940 (8) |
| 4th | P21212 | 7.388 | 74.733 | 7.056 | 90 | 54.90, −55.08 | 29.86 | 4.926 | 4.037 (4) | 19.342 (48) | 0.934 (24) |
| Theorya | P21/c | 39.134 (−2.3) | 7.239 (−7.4) | 6.349 (3.9) | 96.30 (2.1) | 59.34, −59.34 (−6.2, 6.2) | 38.36 (−20.6) | 0.584 | — | — | 0.984 |
| Expt.b | P21/c | 40.039 | 7.818 | 6.112 | 94.36 | 63.27, −63.27 | 48.33 | 0.000 | — | — | 0.995 |
Space group, lattice parameters, RMSD20, assessment value Acrystal, crystal energy Ecrystal, and PXRD pattern similarity SPXRD are listed for each structure. Numbers in parenthesis in column of Acrystal, Ecrystal and SPXRD represent the rank based on only Acrystal, Ecrystal and SPXRD, respectively. The 1st to 4th crystal structures are the obtained ones in the force field (MMFF94) calculations. aThe theoretical crystal structure is obtained by optimization of the 1st structure using DFT-D (PBE-TS). bThe experimental structure was obtained at 298 K. cFor the 3rd and 4th structures, clusters of 20 molecules could not be overlaid with the experimental structure due to a large structure difference; therefore, their RMSD16 values are shown.