| Crystal data |
| Chemical formula |
C12H10BrNO3S |
C13H11BrN2O4S |
C19H23BrN2O5S |
|
M
r
|
328.18 |
371.21 |
471.36 |
| Crystal system, space group |
Orthorhombic, P212121
|
Triclinic, P\overline{1} |
Monoclinic, P21/c
|
| Temperature (K) |
100 |
100 |
100 |
|
a, b, c (Å) |
4.8436 (5), 13.9149 (13), 18.5479 (17) |
6.8904 (4), 8.3224 (4), 12.8763 (7) |
7.7375 (2), 15.9728 (3), 16.7621 (3) |
| α, β, γ (°) |
90, 90, 90 |
83.423 (3), 80.393 (3), 85.693 (3) |
90, 93.055 (1), 90 |
|
V (Å3) |
1250.1 (2) |
722.06 (7) |
2068.68 (8) |
|
Z
|
4 |
2 |
4 |
| Radiation type |
Mo Kα |
Cu Kα |
Mo Kα |
| μ (mm−1) |
3.45 |
5.40 |
2.12 |
| Crystal size (mm) |
0.20 × 0.09 × 0.06 |
0.08 × 0.06 × 0.01 |
0.61 × 0.56 × 0.55 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
Bruker APEXII CCD |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.616, 0.746 |
0.544, 0.753 |
0.669, 0.749 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
23296, 3972, 3714 |
7190, 2617, 2378 |
226885, 18433, 15578 |
|
R
int
|
0.028 |
0.042 |
0.031 |
| (sin θ/λ)max (Å−1) |
0.725 |
0.602 |
1.021 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.021, 0.045, 1.04 |
0.049, 0.142, 1.05 |
0.027, 0.076, 1.11 |
| No. of reflections |
3972 |
2617 |
18433 |
| No. of parameters |
164 |
191 |
257 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.34, −0.38 |
0.80, −0.63 |
0.69, −0.72 |
| Absolute structure |
Flack x determined using 1452 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
– |
– |
| Absolute structure parameter |
−0.016 (2) |
– |
– |
