| Crystal data |
| Chemical formula |
C14H15N2O+·Br−·0.5H2O |
|
M
r
|
316.19 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
5.8891 (4), 14.7565 (10), 17.8090 (11) |
| α, β, γ (°) |
65.773 (6), 85.396 (6), 85.544 (6) |
|
V (Å3) |
1405.08 (17) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
2.92 |
| Crystal size (mm) |
0.30 × 0.15 × 0.10 |
| |
| Data collection |
| Diffractometer |
Xcalibur, Atlas |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.634, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
14465, 4925, 3547 |
|
R
int
|
0.075 |
| (sin θ/λ)max (Å−1) |
0.595 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.060, 0.175, 1.06 |
| No. of reflections |
4925 |
| No. of parameters |
339 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
1.12, −0.45 |
