| Empirical formula |
C16H11ClF3N3OS |
C15H10ClF2N3OS |
| Formula weight |
385.79 |
353.77 |
| Temperature (K) |
160 (1) |
160 (1) |
| Crystal system |
Orthorhombic |
Orthorhombic |
| Space group |
P212121
|
Iba2 |
|
a (Å) |
4.7906 (2) |
28.8781 (9) |
|
b (Å) |
13.1169 (6) |
13.8936 (4) |
|
c (Å) |
25.4767 (12) |
7.7325 (3) |
|
α (°) |
90 |
90 |
|
β (°) |
90 |
90 |
|
γ (°) |
90 |
90 |
| Volume (Å3) |
1600.90 (12) |
3102.43 (17) |
|
Z
|
4 |
8 |
|
ρ
calc (g cm−3) |
1.601 |
1.515 |
|
μ (mm−1) |
3.741 |
3.709 |
|
F(000) |
784.0 |
1440.0 |
| Crystal size (mm3) |
0.27 × 0.03 × 0.02 |
0.11 × 0.05 × 0.02 |
| Radiation |
Cu Kα (λ = 1.54184) |
Cu Kα (λ = 1.54184) |
| 2θ range for data collection/° |
6.94 to 148.798 |
6.122 to 148.86 |
| Index ranges |
−5 ≤ h ≤ 5, −14 ≤ k ≤ 16, −31 ≤ l ≤ 31 |
−36 ≤ h ≤ 36, −13 ≤ k ≤ 17, −9 ≤ l ≤ 9 |
| Reflections collected |
15 968 |
15 474 |
| Independent reflections |
3244 [Rint = 0.0711, Rsigma = 0.0460] |
3163 [Rint = 0.0466, Rsigma = 0.0326] |
| Data/restraints/parameters |
3244/0/230 |
3163/1/212 |
| Goodness-of-fit on F2
|
1.035 |
1.061 |
| Final R indexes [I> = 2σ (I)] |
R
1 = 0.0399, wR2 = 0.0994 |
R
1 = 0.0270, wR2 = 0.0581 |
| Final R indexes [all data] |
R
1 = 0.0473, wR2 = 0.1042 |
R
1 = 0.0334, wR2 = 0.0607 |
| Largest diff. peak/hole (e Å−3) |
0.38/−0.32 |
0.18/−0.16 |
| Flack parameter |
0.013(17) |
−0.004(10) |
| CCDC no. |
2302018
|
2302019
|
