Table 2. Crystallographic Data for PRM-4AP, PRM-4DMP, PRM-PPZ, MEL-4AP, MEL-4DMP, and MEL-PPZ Salts.
| PRM-4AP 1:1 | PRM-4DMP 1:1 | PRM-PPZ 1:0.5 | MEL-4AP 1:1 | MEL-4DMP 1:1 | MEL-PPZ 1:0.5 | |
|---|---|---|---|---|---|---|
| chemical formula | C20H19N5O4S | C22H23N5O4S | C17H18N4O4S | C19H19N5O4S2 | C21H23N5O4S2 | C16H18N4O4S2 |
| formula weight | 425.46 | 453.52 | 374.41 | 445.51 | 473.56 | 394.46 |
| crystal system | triclinic | monoclinic | monoclinic | monoclinic | triclinic | monoclinic |
| space group | P1̅ | C2/c | P21/c | Cc | P1̅ | P21/c |
| temperature (K) | 293(2) | 296 | 299(2) | 296 | 298(2) | 298(2) |
| a (Å) | 8.2328(12) | 22.431(3) | 9.944(4) | 11.813(2) | 8.3482(7) | 8.002(4) |
| b (Å) | 10.6200(16) | 16.048(3) | 7.906(3) | 20.427(4) | 10.4251(15) | 29.90(2) |
| c (Å) | 12.361(4) | 12.900(2) | 22.650(12) | 10.2167(17) | 12.6635(7) | 7.512(4) |
| α (°) | 75.393(16) | 90 | 90 | 90 | 90.789(7) | 90 |
| β (°) | 71.368(12) | 109.888(6) | 96.56(2) | 123.016(3) | 95.355(5) | 106.380(18) |
| γ (°) | 89.872(10) | 90 | 90 | 90 | 95.567(7) | 90 |
| volume (Å3) | 987.4(4) | 4366.7(13) | 1769.1(13) | 2067.1(6) | 1091.84(19) | 1724.6(18) |
| Z | 2 | 8 | 4 | 4 | 2 | 4 |
| ρcalc (g cm–3) | 1.431 | 1.380 | 1.406 | 1.432 | 1.444 | 1.519 |
| radiation type | Cu Kα | Mo Kα | Mo Kα | Mo Kα | Cu Kα | Mo Kα |
| μ (mm–1) | 1.795 | 0.188 | 0.214 | 0.295 | 2.551 | 0.340 |
| reflns measured | 40074 | 27903 | 57483 | 7186 | 57119 | 76271 |
| reflns independent | 3809 | 5504 | 9923 | 3309 | 4267 | 6931 |
| significant [I > 2σ(I)] | 3670 | 4248 | 7423 | 3236 | 4010 | 3067 |
| parameters refined | 272 | 292 | 235 | 273 | 290 | 235 |
| restraints | 0 | 6 | 0 | 26 | 0 | 0 |
| Δρmax, Δρmin (e Å–3) | 0.367, −0.465 | 0.381, −0.451 | 0.404, −0.417 | 0.140, −0.232 | 0.331, −0.559 | 0.385, −0.445 |
| F(000) | 444 | 1904 | 784 | 928 | 498 | 824 |
| R1 [I > 2σ(I)] | 0.0435 | 0.0561 | 0.0425 | 0.0260 | 0.0344 | 0.0609 |
| wR2 (all data) | 0.1193 | 0.1200 | 0.1338 | 0.0654 | 0.1017 | 0.1916 |
| CCDC number | 2064483 | 2109805 | 2064485 | 2109802 | 2109803 | 2109804 |