Table 1.
Summary of crystallographic data for RSV, PD, RSV-L-Pro, and PD-L-Pro.
| Crystal Data | RSV | RSV-L-Pro | PD | PD-L-Pro |
|---|---|---|---|---|
| CCDC No. | 2090218 | 2090219 | 2090216 | 2090217 |
| Formula | C14H12O3 | C14H12O3·2(C5H9NO2) | C20H22O8 | C20H22O8·3(C5H9NO2)·C2H6O |
| M.W. | 228.24 | 458.50 | 390.37 | 781.84 |
| Crystal system | Monoclinic | Orthorhombic | Orthorhombic | Monoclinic |
| Space group | P21/c | P212121 | P212121 | C 2 |
| Temperature (K) | 170(2) | 170(2) | 170(2) | 170(2) |
| a (Å) | 4.3472(2) | 5.55850(10) | 7.3126(14) | 39.40(3) |
| b (Å) | 9.2128(4) | 18.6566(4) | 7.6691(14) | 5.232(3) |
| c (Å) | 26.6588(10) | 21.5392(5) | 33.051(5) | 25.96(2) |
| α (°) | 90 | 90 | 90 | 90 |
| β (°) | 92.953(2) | 90 | 90 | 128.34(3) |
| γ (°) | 90 | 90 | 90 | 90 |
| V (Å3) | 1066.26(8) | 2233.67(8) | 1853.5(6) | 4198(6) |
| Z | 4 | 4 | 4 | 4 |
| Dc/(g cm−3) | 1.422 | 1.363 | 1.399 | 1.240 |
| F(000) | 480 | 976 | 824 | 1680 |
| μ (mm−1) | 0.100 | 0.833 | 0.916 | 0.804 |
| Measured reflections | 13,844 | 16,590 | 15,646 | 26,042 |
| Independent reflections | 1998 | 4001 | 3344 | 6730 |
| Observed reflections | 2359 | 4078 | 3386 | 7392 |
| Flack parameter | / | 0.05(7) | 0.06(4) | −0.03(8) |
| R int | 0.0397 | 0.0386 | 0.0400 | 0.0628 |
| R (F2 > 2σ(F2)) | 0.0441 | 0.0413 | 0.0280 | 0.0584 |
| wR(F2) | 0.1124 | 0.1088 | 0.0725 | 0.1680 |
| GOF | 1.058 | 1.043 | 1.072 | 1.091 |
| Parameters | 154 | 301 | 259 | 508 |
| Δρmax, Δρmin (e Å−3) | 0.254, −0.373 | 0.674, −0.261 | 0.166, −0.238 | 0.849, −0.412 |