| Crystal data |
| Chemical formula |
C13H12N2O2S |
C14H14N2O2S |
|
M
r
|
260.31 |
274.33 |
| Crystal system, space group |
Orthorhombic, P
b
c
a
|
Triclinic, P
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
13.0820 (8), 8.0287 (4), 24.0442 (12) |
6.5185 (2), 9.7447 (5), 10.9291 (6) |
| α, β, γ (°) |
90, 90, 90 |
78.327 (4), 83.070 (4), 87.013 (4) |
|
V (Å3) |
2525.4 (2) |
674.63 (6) |
|
Z
|
8 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.25 |
0.24 |
| Crystal size (mm) |
0.35 × 0.2 × 0.05 |
0.5 × 0.15 × 0.05 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos |
Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
|
T
min, T
max
|
0.453, 1.000 |
0.687, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13596, 2571, 1759 |
13795, 2752, 2238 |
|
R
int
|
0.039 |
0.027 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.046, 0.109, 1.07 |
0.051, 0.145, 1.06 |
| No. of reflections |
2571 |
2752 |
| No. of parameters |
178 |
173 |
| No. of restraints |
80 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.19, −0.18 |
0.33, −0.38 |
