| Crystal data |
| Chemical formula |
C9H12NO4
+·Br−·C9H11NO4
|
|
M
r
|
475.29 |
| Crystal system, space group |
Monoclinic, I2 |
| Temperature (K) |
293 |
|
a, b, c (Å) |
6.1456 (3), 5.6385 (2), 28.2561 (10) |
| β (°) |
94.147 (2) |
|
V (Å3) |
976.57 (7) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
2.16 |
| Crystal size (mm) |
0.30 × 0.25 × 0.25 |
| |
| Data collection |
| Diffractometer |
Bruker Kappa APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2004 ▸) |
|
T
min, T
max
|
0.562, 0.619 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8138, 2827, 2421 |
|
R
int
|
0.024 |
| (sin θ/λ)max (Å−1) |
0.833 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.026, 0.056, 0.97 |
| No. of reflections |
2827 |
| No. of parameters |
151 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.37, −0.31 |
| Absolute structure |
Refined as an inversion twin |
| Absolute structure parameter |
0.023 (8) |
