Table 2. Experimental details.
| Crystal data | |
| Chemical formula | 2C18H18N2O2S0.75OH2O |
| M r | 664.81 |
| Crystal system, space group | Tetragonal, P41212 |
| Temperature (K) | 298 |
| a, c () | 13.3438(12), 40.237(7) |
| V (3) | 7164.6(16) |
| Z | 8 |
| Radiation type | Mo K |
| (mm1) | 0.19 |
| Crystal size (mm) | 0.28 0.25 0.20 |
| Data collection | |
| Diffractometer | Bruker SMART APEX CCD |
| Absorption correction | Multi-scan (SADABS; Bruker, 2001 ▸) |
| T min, T max | 0.948, 0.962 |
| No. of measured, independent and observed [I > 2(I)] reflections | 56028, 8891, 6254 |
| R int | 0.049 |
| (sin /)max (1) | 0.667 |
| Refinement | |
| R[F 2 > 2(F 2)], wR(F 2), S | 0.066, 0.216, 1.05 |
| No. of reflections | 8891 |
| No. of parameters | 448 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| max, min (e 3) | 0.75, 0.48 |
| Absolute structure | Flack (1983 ▸), 3769 Friedel pairs |
| Absolute structure parameter | 0.1(1) |