Table 1.
Crystallographic data for compound 13.
| Compound | 13 |
|---|---|
| Molecular formula | C9H11BrO4 |
| Formula weight /g·mol–1 | 263.09 |
| Crystal system | monoclinic |
| Space group | P 21/n |
| a /pm | 633.6(3) |
| b /pm | 1269.4(3) |
| c /pm | 1208.9(3) |
| β/° | 94.30(4)° |
| Cell volume /nm3 | 0.9696(6) |
| Molecules per cell Z | 4 |
| Calc. density ρ /g·cm–3 | 1.802 |
| μ (Mo-Ka) /mm–1 | 4.225 |
| Crystal size/mm | 0.6 × 0.56 × 0.4 |
| Diffractometer | STOE STADI IV |
| T /K | 293(2) |
| θ range /° | 2.33–25.96 |
| Absorption correction | empirical |
| Reflections collected | 5393 |
| Reflections unique | 1887 |
| Reflections with Fo > 4σ(Fo) | 1680 |
| Completeness of dataset /% | 99.9 |
| R int | 0.0435 |
| Parameters | 88 |
| R1 (I > 2σ(I)) | 0.0379 |
| wR2 (all data) | 0.0998 |
| GooF (F2) | 1.080 |