| Crystal data |
| Chemical formula |
C16H14ClN3OS |
|
M
r
|
331.81 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
7.8218 (7), 8.4207 (6), 12.3402 (11) |
| α, β, γ (°) |
99.838 (7), 95.771 (7), 96.515 (7) |
|
V (Å3) |
789.66 (12) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
3.41 |
| Crystal size (mm) |
0.50 × 0.17 × 0.10 |
| |
| Data collection |
| Diffractometer |
Rigaku OD, SuperNova, Dual, Cu at zero, Eos |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.464, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
4478, 2766, 2346 |
|
R
int
|
0.019 |
| (sin θ/λ)max (Å−1) |
0.596 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.121, 1.05 |
| No. of reflections |
2766 |
| No. of parameters |
211 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.51, −0.41 |
