| Crystal data |
| Chemical formula |
C21H16FN3O3S |
C22H18FN3O4S |
|
M
r
|
409.43 |
439.45 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, C2/c
|
| Temperature (K) |
298 |
298 |
|
a, b, c (Å) |
18.3849 (13), 7.7063 (6), 13.9216 (10) |
47.298 (3), 4.8054 (3), 18.4939 (10) |
| β (°) |
100.136 (5) |
100.429 (6) |
|
V (Å3) |
1941.6 (2) |
4134.0 (4) |
|
Z
|
4 |
8 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.20 |
0.20 |
| Crystal size (mm) |
0.27 × 0.20 × 0.14 |
0.25 × 0.17 × 0.10 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII CCD |
Bruker APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2008 ▸) |
Multi-scan (SADABS; Bruker, 2008 ▸) |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
31160, 4460, 2753 |
9841, 2188, 1751 |
|
R
int
|
0.043 |
0.062 |
| θmax (°) |
27.7 |
20.9 |
| (sin θ/λ)max (Å−1) |
0.653 |
0.503 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.043, 0.119, 1.04 |
0.046, 0.122, 1.06 |
| No. of reflections |
4460 |
2188 |
| No. of parameters |
262 |
281 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.15, −0.17 |
0.20, −0.16 |