| Crystal data |
| Chemical formula |
C12H22N+·CH3O3S−
|
|
M
r
|
275.40 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
295 |
|
a, b, c (Å) |
11.7761 (2), 11.8731 (2), 18.2788 (3) |
| α, β, γ (°) |
92.501 (2), 94.696 (2), 116.609 (2) |
|
V (Å3) |
2268.09 (8) |
|
Z
|
6 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
1.92 |
| Crystal size (mm) |
0.32 × 0.21 × 0.11 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur Sapphire3 |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku, 2018 ▸) |
|
T
min, T
max
|
0.200, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
76762, 8992, 8048 |
|
R
int
|
0.062 |
| (sin θ/λ)max (Å−1) |
0.620 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.047, 0.133, 1.06 |
| No. of reflections |
8992 |
| No. of parameters |
523 |
| No. of restraints |
9 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.86, −0.53 |
