Table 1.
Crystallographic data and refinements for compounds 4u and 5v.
| Compound | 4u | 5v |
|---|---|---|
| Crystal data | ||
| Chemical formula | 2(C19H15N2OS) C2H6O·SO4 | C13H10N2O2S |
| Mr | 780.94 | 258.29 |
| Crystal system, space group | Orthorhombic, P212121 | Monoclinic, P21/c |
| Temperature (K) | 100 | 100 |
| a, b, c (Å) | 14.2409 (8), 15.8339 (9), 16.2043 (8) | 11.4097 (7), 10.8336 (7), 10.1256 (7) |
| β (°) | 90.00 | 114.165 (2) |
| V (Å3) | 3653.9 (3) | 1141.93 (13) |
| Z | 4 | 4 |
| Radiation type | Mo Kα | Mo Kα |
| µ (mm−1) | 0.26 | 0.28 |
| Crystal size (mm) | 0.44 × 0.26 × 0.16 | 0.47 × 0.36 × 0.11 |
| Data collection | ||
| Diffractometer | CCD area detector diffractometer | Bruker APEX-II D8 venture diffractometer |
| Absorption correction | multi-scan, SADABS | multi-scan, SADABS |
| Tmin, Tmax | 0.90, 0.92 | 0.89, 0.93 |
| Number of measured, independent and observed [I > 2σ(I)] reflections | 11,220, 11,220, 8647 | 9364, 1999, 1689 |
| R int | 0.090 | |
| Refinement | ||
| R[F2 > 2ó(F2)], wR(F2), S | 0.050, 0.121, 1.05 | 0.086, 0.250, 1.10 |
| Number of reflections | 11,220 | 1999 |
| Number of parameters | 494 | 163 |
| Number of restraints | 0 | 0 |
| H-atom treatment | by a mixture of independent and constrained refinement | by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e·Å−3) | 0.76, −0.37 | 1.12, −0.87 |
| CCDC number | 1,058,838 | 1,455,648 |