| Crystal data |
| Chemical formula |
C13H10FNO3S |
C14H12FNO3S |
|
M
r
|
279.28 |
293.31 |
| Crystal system, space group |
Monoclinic, C2/c
|
Monoclinic, P21/c
|
| Temperature (K) |
173 |
173 |
|
a, b, c (Å) |
21.4036 (8), 5.7673 (2), 19.5525 (7) |
9.0376 (4), 12.2912 (5), 12.1377 (5) |
| β (°) |
92.135 (1) |
105.107 (2) |
|
V (Å3) |
2411.90 (15) |
1301.70 (9) |
|
Z
|
8 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
2.56 |
2.40 |
| Crystal size (mm) |
0.28 × 0.24 × 0.19 |
0.28 × 0.22 × 0.18 |
| |
| Data collection |
| Diffractometer |
Bruker APEXII |
Bruker APEXII |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2009 ▸) |
Multi-scan (SADABS; Bruker, 2009 ▸) |
|
T
min, T
max
|
0.512, 0.614 |
0.557, 0.649 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8647, 1985, 1846 |
8422, 2115, 1796 |
|
R
int
|
0.037 |
0.056 |
| (sin θ/λ)max (Å−1) |
0.587 |
0.583 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.133, 0.98 |
0.050, 0.152, 1.05 |
| No. of reflections |
1985 |
2115 |
| No. of parameters |
176 |
186 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.39, −0.38 |
0.45, −0.47 |
