Table 1.
Crystal structure refinement statistics of ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate, 3a.
| Parameter | Value |
|---|---|
| CCDC No. | 2005362 |
| Empirical formula | C12H9BrO4 |
| Formula weight | 218.20 |
| Temperature | 296 K |
| Wavelength | 1.54178 Å |
| Crystal system, space group | Monoclinic, P21/n |
| Unit cell dimensions | a = 5.8503 (6) Å, b = 13,2759 (14) Å, c = 14.8674 (16) Å, α = 90o, β = 92.641 (3)o, γ = 90° |
| Volume | 1047.1 (2) Å3 |
| Z | 4 |
| Density (calculated) | 1.711 Mg m −3 |
| Absorption coefficient | 4.891 mm −1 |
| F000 | 592 |
| Crystal size | 0.30 × 0.27 × 0.23 mm |
| Θ range for data collection | 5.96o to 65.36o |
| Index ranges | −6 ≤ h ≤ 6, −15 ≤ k ≤ 15 |
| −17 ≤ l ≤ 17 | |
| Reflections collected | 16788 |
| Independent reflections | 1900 [Rint = 0.0566] |
| Absorption correction | multi-scan |
| Refinement method | Full matrix least-squares on F2 |
| Data/restraints/parameters | 1900/0/155 |
| Goodness-of-fit on F2 | 1.083 |
| Final [I > 2σ(I)] | R1 = 0.0457, wR2 = 0.1215 |
| R indices (all data) | R1 = 0.0459, wR2 = 0.1217 |
| Largest diff. peak and hole | 0.644 and -0.810 e Å−3 |