| Crystal data |
| Chemical formula |
C13H15BrN2O3
|
C13H15ClN2O3
|
|
M
r
|
327.17 |
282.72 |
| Crystal system, space group |
Orthorhombic, P212121
|
Orthorhombic, P212121
|
| Temperature (K) |
90 |
90 |
|
a, b, c (Å) |
6.1840 (3), 9.6495 (4), 23.1111 (10) |
7.1397 (3), 10.0128 (4), 20.0431 (8) |
|
V (Å3) |
1379.10 (11) |
1432.85 (10) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
2.99 |
0.27 |
| Crystal size (mm) |
0.25 × 0.25 × 0.10 |
0.27 × 0.27 × 0.21 |
| |
| Data collection |
| Diffractometer |
Bruker D8 VENTURE |
Bruker D8 VENTURE |
| Absorption correction |
Integration (SADABS; Bruker, 2014 ▸) |
Integration (SADABS; Bruker, 2014 ▸) |
|
T
min, T
max
|
0.482, 0.631 |
0.916, 0.954 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
31000, 3271, 3206 |
32943, 3425, 3350 |
|
R
int
|
0.028 |
0.023 |
| (sin θ/λ)max (Å−1) |
0.659 |
0.660 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.017, 0.047, 1.29 |
0.027, 0.079, 1.68 |
| No. of reflections |
3271 |
3425 |
| No. of parameters |
175 |
175 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.41, −0.30 |
0.28, −0.22 |
| Absolute structure |
Flack x determined using 1301 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸). |
Flack x determined using 1385 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.018 (2) |
0.009 (8) |
