| Crystal data |
| Chemical formula |
C11H11NO4S |
|
M
r
|
253.27 |
| Crystal system, space group |
Monoclinic, P
c
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
7.8367 (3), 9.6842 (4), 7.5006 (4) |
| β (°) |
93.468 (4) |
|
V (Å3) |
568.19 (4) |
|
Z
|
2 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.29 |
| Crystal size (mm) |
0.21 × 0.18 × 0.15 |
| |
| Data collection |
| Diffractometer |
Agilent Xcalibur Sapphire3 |
| Absorption correction |
Multi-scan (CrysAlis RED; Agilent, 2012 ▸) |
|
T
min, T
max
|
0.809, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
5509, 3068, 2803 |
|
R
int
|
0.026 |
| (sin θ/λ)max (Å−1) |
0.703 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.035, 0.085, 1.04 |
| No. of reflections |
3068 |
| No. of parameters |
160 |
| No. of restraints |
2 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.19, −0.21 |
| Absolute structure |
Flack x determined using 1127 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
0.04 (5) |
