Table 1.
Crystal data and structure refinement for Br-3.
| Empirical formula | C13 H12 Br N O2 | |
| Formula weight | 294.15 | |
| Temperature | 296 (2) K | |
| Wavelength | 0.71073 Å | |
| Crystal system | Triclinic | |
| Space group | P -1 | |
| Unit cell dimensions | a = 7.3470 (2) Å | α = 110.3660 (6)° |
| b = 7.9862 (2) Å | β = 91.5200 (6)° | |
| c = 10.9580 (2) Å | γ = 95.6780 (6)° | |
| Volume | 598.52 (2) Å3 | |
| Z | 2 | |
| Density (calculated) | 1.632 Mg/m3 | |
| Absorption coefficient | 3.422 mm−1 | |
| F (000) | 296 | |
| Crystal size | 0.32 × 0.26 × 0.11 mm3 | |
| Theta range for data collection | 2.759–28.474° | |
| Index ranges | -9<=h<=9, -10<=k<=10, -14<=l<=14 | |
| Reflections collected | 24055 | |
| Independent reflections | 3019 [R (int) = 0.0630] | |
| Completeness to theta = 25.242° | 99.9 % | |
| Absorption correction | Semi-empirical from equivalents | |
| Max. and min. transmission | 0.686 and 0.358 | |
| Refinement method | Full-matrix least-squares on F2 | |
| Data/restraints/parameters | 3019/0/155 | |
| Goodness-of-fit on F2 | 1.037 | |
| Final R indices [I > 2 sigma(I)] | R1 = 0.0580, wR2 = 0.1615 | |
| R indices (all data) | R1 = 0.0792, wR2 = 0.1751 | |
| Extinction coefficient | n/a | |
| Largest diff. peak and hole | 0.636 and -0.578 e.Å−3 | |