| Crystal data |
| Chemical formula |
C10H21N2O+·C7H12NO4S−
|
|
M
r
|
391.52 |
| Crystal system, space group |
Orthorhombic, P
c
a21
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
17.5093 (7), 7.8052 (3), 30.3155 (13) |
|
V (Å3) |
4143.0 (3) |
|
Z
|
8 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.65 |
| Crystal size (mm) |
0.46 × 0.27 × 0.11 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2018 ▸) |
|
T
min, T
max
|
0.589, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
10436, 5961, 5040 |
|
R
int
|
0.054 |
| (sin θ/λ)max (Å−1) |
0.620 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.060, 0.173, 1.03 |
| No. of reflections |
5961 |
| No. of parameters |
494 |
| No. of restraints |
31 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.64, −0.32 |
| Absolute structure |
Refined as an inversion twin. |
| Absolute structure parameter |
0.47 (4) |
