Table 2.
Crystal data and structure refinement details for 22.
| Empirical Formula | C17H15ClF3NO3S2 |
|---|---|
| Formula weight | 437.87 |
| Temperature/K | 293 (2) |
| Wavelength/Å | 0.71073 |
| Crystal system | Monoclinic |
| Space group | P21/c |
| Unit cell dimensions | |
| a/Å | 13.0071 (9) |
| b/Å | 7.7047 (5) |
| c/Å | 23.1637 (19) |
| α/° | 90 |
| β/° | 120.288 (6) |
| γ/° | 90 |
| Volume/Å3 | 2004.5 (3) |
| Z | 4 |
| Density (calculated)/Mgm−3 | 1.451 |
| Absorption coefficient/mm−1 | 0.44 |
| F(000) | 896 |
| Crystal size/mm3 | 0.41 × 0.18 × 0.05 |
| θ range for data collection/° | 2.83–25.2 |
| Index ranges | −15 ≤ h ≤ 15, −9 ≤ k ≤ 9, −26 ≤ l ≤ 27 |
| Reflections collected | 12,224 |
| Independent reflections | 3605 (Rint = 0.031) |
| Completeness to θ = 50° | 99.9% |
| Absorption correction | Multi-scan |
| Refinement method | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 3605/16/278 |
| Goodness of fit on F2 | 1.024 |
| Final R indices [I > 2σ(I)] | R1 = 0.0499, wR2 = 0.1222 |
| R indices (all data) | R1 = 0.0635, wR2 = 0.1364 |
| Largest diff. peak and hole/eÅ−3 | 0.32, −0.30 |