Table 3. Predicted Crystallographic Parameters for CSP-Generated Polymorphs that Match Experimental Data from the CSD, with Percent Deviations in Parentheses.
| compound | DBT | DBF | FLU | CBZ |
|---|---|---|---|---|
| CSD refcode | DBZTHP01 | DBZFUR02 | FLUREN02 | CRBZOL11 |
| CSP match ID | opt_DBZTHP-QR-14-14701-3 | opt_DBZFUR-QR-19-11479-3 | opt_flu-QR-14-3324-3 | opt_cbz-QR-14-7423-3 |
| crystal syst | monoclinic | orthorhombic | orthorhombic | orthorhombic |
| space group | P21/n | Pnma | Pnma | Pnma |
| a (Å) | 8.779 (+2.7%) | 7.966 (+6.0%) | 8.914 (+6.6%) | 8.042 (+5.3%) |
| b (Å) | 5.796 (−2.7%) | 19.056 (−0.2%) | 18.886 (+0.8%) | 19.159 (+0.8%) |
| c (Å) | 17.540 (+3.2%) | 5.584 (−3.3%) | 5.510 (−2.3%) | 5.484 (−3.4%) |
| α (deg) | 90 | 90 | 90 | 90 |
| β (deg) | 93.59 (−0.9%) | 90 | 90 | 90 |
| γ (deg) | 90 | 90 | 90 | 90 |
| V (Å3) | 890.794 (+3.2%) | 847.723 (+2.3%) | 927.509 (+4.6%) | 844.936 (+2.5%) |
| ρcalc (g·cm–3) | 1.3739 | 1.3178 | 1.1903 | 1.3144 |
| RMSD30 (Å)a | 0.276 | 0.265 | 0.319 | 0.263 |
a
RMSD in atomic positions in 30-molecule clusters taken from predicted and reported crystal structures, as calculated using the COMPACK algorithm.58