Table 4. Experimental details.
| 1 | 2 | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C23H25Br2NO2 | C31H29BrN2O4 |
| M r | 507.26 | 573.47 |
| Crystal system, space group | Monoclinic, P21/n | Monoclinic, P21/n |
| Temperature (K) | 153 | 153 |
| a, b, c (Å) | 13.367 (2), 19.966 (3), 16.919 (4) | 12.899 (2), 12.9748 (15), 16.763 (3) |
| β (°) | 106.099 (15) | 109.168 (13) |
| V (Å3) | 4338.5 (14) | 2649.9 (7) |
| Z | 8 | 4 |
| Radiation type | Mo Kα | Mo Kα |
| μ (mm−1) | 3.76 | 1.59 |
| Crystal size (mm) | 0.40 × 0.23 × 0.17 | 0.18 × 0.18 × 0.15 |
| Data collection | ||
| Diffractometer | Stoe IPDS 2T | Stoe IPDS 2 |
| Absorption correction | Integration | Integration |
| Tmin, Tmax | 0.324, 0.472 | 0.695, 0.844 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 48044, 8523, 5961 | 26391, 4941, 3442 |
| R int | 0.067 | 0.115 |
| (sin θ/λ)max (Å−1) | 0.617 | 0.606 |
| Refinement | ||
| R[F2 > 2σ(F 2)], wR(F 2), S | 0.036, 0.080, 1.02 | 0.056, 0.129, 1.12 |
| No. of reflections | 8523 | 4941 |
| No. of parameters | 516 | 346 |
| No. of restraints | 5 | 0 |
| H-atom treatment | H-atom parameters constrained | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.78, −0.85 | 0.38, −0.67 |