Table 1. Crystal Data.
| 3a | |
|---|---|
| CCDC | 2165902 |
| empirical formula | C19H12BrClO2 |
| fw | 387.65 |
| temp (K) | 120(2) |
| λ (Å) | 0.71073 |
| cryst syst. | monoclinic |
| space group | P21/c |
| a (Å) | 19.4870(9) |
| b (Å) | 13.8512(6) |
| c (Å) | 5.8412(3) |
| β (deg) | 92.720(6) |
| V (Å3) | 1574.87(13) |
| Z | 4 |
| ρcalc (Mg/m3) | 1.635 |
| μ (Mo Kα) (mm–1) | 2.786 |
| no. reflns. | 14253 |
| unique reflns. | 3887 |
| completeness to θ = 25.242° | 99.8% |
| GOOF (F2) | 1.065 |
| Rint | 0.0558 |
| R1a (I ≥ 2σ) | 0.0547 |
| wR2b (I ≥ 2σ) | 0.1134 |
a
R1 = Σ||Fo| – |Fc||/Σ|Fo|.
b
wR2 = {Σ[w(Fo2 – Fc2)2]/Σ[w(Fo2)2]}1/2.