| Crystal data |
| Chemical formula |
C19H15N5S |
|
M
r
|
345.42 |
| Crystal system, space group |
Orthorhombic, P21212 |
| Temperature (K) |
100 |
|
a, b, c (Å) |
7.89079 (13), 16.4990 (3), 13.1394 (3) |
|
V (Å3) |
1710.62 (6) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.77 |
| Crystal size (mm) |
0.40 × 0.04 × 0.03 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2022 ▸) |
|
T
min, T
max
|
0.532, 0.939 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
26907, 3713, 3612 |
|
R
int
|
0.044 |
| (sin θ/λ)max (Å−1) |
0.638 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.036, 0.096, 1.05 |
| No. of reflections |
3713 |
| No. of parameters |
276 |
| No. of restraints |
12 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.15, −0.25 |
| Absolute structure |
Refined as an inversion twin |
| Absolute structure parameter |
0.13 (3) |
