| Crystal data |
| Chemical formula |
C17H17N3OS |
C17H15ClFN3OS |
|
M
r
|
311.39 |
363.83 |
| Crystal system, space group |
Monoclinic, I
a
|
Monoclinic, P21/c
|
| Temperature (K) |
297 |
296 |
|
a, b, c (Å) |
16.816 (3), 4.7848 (10), 20.123 (4) |
16.308 (3), 7.9787 (16), 13.072 (3) |
| β (°) |
105.96 (3) |
103.33 (3) |
|
V (Å3) |
1556.7 (6) |
1655.1 (6) |
|
Z
|
4 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
1.88 |
3.40 |
| Crystal size (mm) |
0.35 × 0.20 × 0.15 |
0.30 × 0.25 × 0.15 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
| Absorption correction |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.749, 1.000 |
0.704, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6572, 2732, 2583 |
8579, 3181, 2771 |
|
R
int
|
0.026 |
0.021 |
| (sin θ/λ)max (Å−1) |
0.615 |
0.615 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.089, 1.04 |
0.039, 0.106, 1.05 |
| No. of reflections |
2732 |
3181 |
| No. of parameters |
202 |
219 |
| No. of restraints |
2 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.15, −0.21 |
0.18, −0.33 |
| Absolute structure |
Refined as an inversion twin |
– |
| Absolute structure parameter |
0.43 (2) |
– |
