| Crystal data |
| Chemical formula |
C10H11BrO4
|
C9H9BrO4
|
|
M
r
|
275.10 |
261.07 |
| Crystal system, space group |
Orthorhombic, P
b
c
a
|
Triclinic, P
|
| Temperature (K) |
173 |
173 |
|
a, b, c (Å) |
8.8487 (13), 8.1514 (11), 29.284 (4) |
7.7211 (3), 9.6881 (4), 14.2627 (6) |
| α, β, γ (°) |
90, 90, 90 |
73.635 (1), 77.664 (1), 69.577 (1) |
|
V (Å3) |
2112.2 (5) |
951.40 (7) |
|
Z
|
8 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
5.27 |
5.82 |
| Crystal size (mm) |
0.29 × 0.22 × 0.19 |
0.28 × 0.25 × 0.22 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII |
Bruker APEXII |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2009 ▸) |
Multi-scan (SADABS; Bruker, 2009 ▸) |
|
T
min, T
max
|
0.286, 0.367 |
0.245, 0.278 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8999, 1751, 1720 |
11112, 3031, 2930 |
|
R
int
|
0.052 |
0.040 |
| (sin θ/λ)max (Å−1) |
0.590 |
0.585 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.052, 0.139, 1.14 |
0.039, 0.120, 1.09 |
| No. of reflections |
1751 |
3031 |
| No. of parameters |
138 |
261 |
| No. of restraints |
0 |
2 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
1.87, −0.97 |
0.67, −1.08 |
