| Crystal data |
| Chemical formula |
C16H13N3O2S |
|
M
r
|
311.35 |
| Crystal system, space group |
Triclinic, P1 |
| Temperature (K) |
100 |
|
a, b, c (Å) |
4.71248 (9), 6.96463 (14), 11.5455 (3) |
| α, β, γ (°) |
105.6168 (18), 95.7876 (16), 95.9993 (16) |
|
V (Å3) |
359.64 (1) |
|
Z
|
1 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.24 |
| Crystal size (mm) |
0.20 × 0.16 × 0.05 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) |
|
Tmin, Tmax
|
0.844, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
60895, 6522, 6312 |
|
R
int
|
0.034 |
| (sin θ/λ)max (Å−1) |
0.843 |
| |
| Refinement |
|
R[F2 > 2σ(F
2)], wR(F
2), S
|
0.030, 0.078, 1.06 |
| No. of reflections |
6522 |
| No. of parameters |
207 |
| No. of restraints |
3 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.41, −0.27 |
| Absolute structure |
Flack x determined using 2959 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.016 (12) |
