| Crystal data |
| Chemical formula |
C16H15NO3S |
C18H18N2O4S |
|
M
r
|
301.35 |
358.40 |
| Crystal system, space group |
Monoclinic, P21/c
|
Orthorhombic, P212121
|
| Temperature (K) |
173 |
298 |
|
a, b, c (Å) |
14.4485 (6), 10.2031 (5), 10.4950 (4) |
5.5230 (4), 10.6857 (9), 28.430 (2) |
| α, β, γ (°) |
90, 107.179 (4), 90 |
90, 90, 90 |
|
V (Å3) |
1478.13 (11) |
1677.8 (2) |
|
Z
|
4 |
4 |
| Radiation type |
Cu Kα |
Mo Kα |
| μ (mm−1) |
2.03 |
0.22 |
| Crystal size (mm) |
0.2 × 0.18 × 0.09 |
0.22 × 0.06 × 0.06 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction Synergy Custom system, HyPix-Arc 150 |
Bruker SMART CCD area detector |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2022 ▸) |
Multi-scan (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
0.668, 1.000 |
0.656, 0.900 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
7437, 2856, 2139 |
13301, 4037, 3460 |
|
R
int
|
0.056 |
0.035 |
| (sin θ/λ)max (Å−1) |
0.628 |
0.667 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.052, 0.150, 1.10 |
0.042, 0.103, 1.04 |
| No. of reflections |
2856 |
4037 |
| No. of parameters |
191 |
231 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.32, −0.34 |
0.24, −0.14 |
| Absolute structure |
– |
Flack x determined using 1213 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
– |
0.07 (4) |
