| Crystal data |
| Chemical formula |
C13H10O2S |
C14H12O2S |
C15H14O2S |
C13H9BrOS |
|
M
r
|
230.27 |
244.30 |
258.32 |
293.17 |
| Crystal system, space group |
Orthorhombic, P
b
c
a
|
Monoclinic, P21/c
|
Monoclinic, P21/c
|
Monoclinic, P21/c
|
| Temperature (K) |
294 |
294 |
294 |
293 |
|
a, b, c (Å) |
11.0808 (5), 9.0251 (5), 22.8157 (10) |
16.4118 (13), 5.8387 (5), 12.6456 (9) |
16.5120 (8), 7.7851 (5), 10.4913 (5) |
14.1245 (7), 14.2016 (13), 5.8809 (4) |
| α, β, γ (°) |
90, 90, 90 |
90, 97.279 (7), 90 |
90, 96.813 (4), 90 |
90, 98.081 (6), 90 |
|
V (Å3) |
2281.69 (19) |
1201.98 (16) |
1339.11 (13) |
1167.93 (15) |
|
Z
|
8 |
4 |
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.26 |
0.26 |
0.23 |
3.67 |
| Crystal size (mm) |
0.4 × 0.3 × 0.07 |
0.45 × 0.3 × 0.15 |
0.5 × 0.35 × 0.15 |
0.4 × 0.4 × 0.05 |
| |
| Data collection |
| Diffractometer |
SuperNova, single source at offset/far, Eos |
SuperNova, single source at offset/far, Eos |
SuperNova, single source at offset/far, Eos |
SuperNova, single source at offset/far, Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
|
T
min, T
max
|
0.522, 1.000 |
0.803, 1.000 |
0.733, 1.000 |
0.367, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
9745, 2333, 1814 |
5075, 2457, 1771 |
13246, 2734, 2162 |
12050, 2392, 1683 |
|
R
int
|
0.019 |
0.021 |
0.035 |
0.045 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.625 |
0.625 |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.049, 0.134, 1.05 |
0.046, 0.118, 1.04 |
0.047, 0.141, 1.05 |
0.043, 0.107, 1.02 |
| No. of reflections |
2333 |
2457 |
2734 |
2392 |
| No. of parameters |
146 |
156 |
165 |
158 |
| No. of restraints |
0 |
0 |
0 |
20 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.20, −0.35 |
0.16, −0.26 |
0.19, −0.28 |
0.40, −0.46 |
