| Crystal data |
| Chemical formula |
C12H13NO2S |
C12H13NO2S |
|
M
r
|
235.29 |
235.29 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, I2/a
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
5.1669 (2), 14.0781 (5), 15.5152 (5) |
9.6424 (2), 11.4059 (3), 21.6672 (5) |
| α, β, γ (°) |
82.596 (3), 80.552 (3), 80.463 (3) |
90, 94.711 (2), 90 |
|
V (Å3) |
1091.87 (7) |
2374.92 (9) |
|
Z
|
4 |
8 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
2.51 |
2.30 |
| Crystal size (mm) |
0.56 × 0.20 × 0.14 |
0.31 × 0.07 × 0.06 |
| |
| Data collection |
| Diffractometer |
Rigaku SuperNova, Dualflex, AtlasS2 |
Rigaku SuperNova, Dualflex, AtlasS2 |
| Absorption correction |
Analytical (CrysAlis PRO; Rigaku OD, 2015 ▸) |
Analytical (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.420, 0.717 |
0.664, 0.880 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8710, 4481, 4393 |
4644, 2415, 2244 |
|
R
int
|
0.016 |
0.016 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.031, 0.080, 1.03 |
0.040, 0.116, 1.03 |
| No. of reflections |
4481 |
2415 |
| No. of parameters |
299 |
150 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.32, −0.35 |
0.51, −0.45 |
