| Crystal data |
| Chemical formula |
C11H11BrO3
|
|
M
r
|
271.11 |
| Crystal system, space group |
Orthorhombic, Pna21
|
| Temperature (K) |
150 |
|
a, b, c (Å) |
7.0928 (5), 14.3933 (10), 10.0419 (7) |
|
V (Å3) |
1025.17 (12) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
3.99 |
| Crystal size (mm) |
0.22 × 0.06 × 0.03 |
| |
| Data collection |
| Diffractometer |
Bruker D8 QUEST PHOTON 3 diffractometer |
| Absorption correction |
Numerical (SADABS; Krause et al., 2015 ▸) |
|
Tmin, Tmax
|
0.70, 0.89 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13923, 2534, 2366 |
|
R
int
|
0.030 |
| (sin θ/λ)max (Å−1) |
0.667 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.025, 0.056, 1.08 |
| No. of reflections |
2534 |
| No. of parameters |
139 |
| No. of restraints |
1 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.41, −0.39 |
| Absolute structure |
Flack x determined using 1025 quotients [(I+)−(I−)]/[(I+)+(I−)] (Parsons et al., 2013 ▸). Refined as an inversion twin |
| Absolute structure parameter |
0.039 (12) |
