Table 1. Unit-Cell Parameters and Other Crystallographic Data for DBT, DBF, FLU, and CBZ.
| compound | DBT47 | DBF32 | FLU35 | CBZ40 | DBT |
|---|---|---|---|---|---|
| CSD refcodea | DBZTHP01 | DBZFUR02 | FLUREN02 | CRBZOL11 | |
| description | colorless needles | colorless plates | colorless plates | colorless plates | colorless plates |
| crystal syst | monoclinic | orthorhombic | orthorhombic | orthorhombic | orthorhombic |
| space group | P21/n | Pnma | Pnma | Pnma | Pnma |
| a (Å) | 8.551(5) | 7.5154(8) | 8.365(3) | 7.6371(2) | 8.0529(8) |
| b (Å) | 5.956(5) | 19.098(2) | 18.745(4) | 19.0042(6) | 18.8619(17) |
| c (Å) | 16.994(5) | 5.7739(6) | 5.654(2) | 5.6776(1) | 5.8033(4) |
| α (deg) | 90 | 90 | 90 | 90 | 90 |
| β (deg) | 94.393(5) | 90 | 90 | 90 | 90 |
| γ (deg) | 90 | 90 | 90 | 90 | 90 |
| V (Å3) | 863.0(9) | 828.7(2) | 886.4(5) | 824.03(4) | 881.48(13) |
| Z | 4 | 4 | 4 | 4 | 4 |
| Z′ | 1 | 0.5 | 0.5 | 0.5 | 0.5 |
| ρcalc (g·cm–3) | 1.418 | 1.348 | 1.245 | 1.348 | 1.388 |
| T (K) | 100 | 169 | 159 | 100 | 100 |
| R1, I > 2σ(I) | 0.0346 | 0.039 | 0.043 | 0.033 | 0.0427 |
| wR2, I > 2σ(I) | 0.0882 | 0.040 | 0.045 | 0.093 | 0.1074 |
| GoF | 1.002 | 1.08 | 1.070 | ||
| packing coefficientb | 0.730 | 0.717 | 0.707 | 0.727 | 0.705 |
a
Cambridge Structural Database (CSD).
b
Kitaigorodsky packing coefficient as determined using PLATON.54