| Crystal data |
| Chemical formula |
C12H15N3O2S |
|
M
r
|
265.33 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
11.7579 (4), 15.0584 (5), 7.1103 (3) |
|
V (Å3) |
1258.92 (8) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.26 |
| Crystal size (mm) |
0.5 × 0.2 × 0.1 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
|
T
min, T
max
|
0.483, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
12278, 2565, 2314 |
|
R
int
|
0.025 |
| (sin θ/λ)max (Å−1) |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.034, 0.087, 1.07 |
| No. of reflections |
2565 |
| No. of parameters |
171 |
| No. of restraints |
1 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.17, −0.17 |
| Absolute structure |
Flack x determined using 938 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.02 (3) |
