| Crystal data |
| Chemical formula |
C10H14N3O2
+·C8H7O2
−·H2O |
2C10H14N3O2
+·2C8H7O3
−·H2O |
C10H14N3O2
+·C9H9O3
−
|
|
M
r
|
361.39 |
736.77 |
373.4 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
293 |
293 |
293 |
|
a, b, c (Å) |
6.1136 (5), 7.6965 (7), 19.708 (2) |
15.808 (1), 7.5198 (7), 31.020 (2) |
7.874 (1), 9.263 (1), 27.996 (3) |
| α, β, γ (°) |
79.577 (8), 87.162 (8), 86.699 (8) |
90, 92.561 (7), 90 |
81.030 (6), 85.675 (6), 68.229 (5) |
|
V (Å3) |
909.79 (15) |
3683.8 (5) |
1872.8 (4) |
|
Z
|
2 |
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.10 |
0.1 |
0.10 |
| Crystal size (mm) |
0.48 × 0.26 × 0.02 |
0.5 × 0.36 × 0.36 |
0.44 × 0.32 × 0.08 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur |
Oxford Diffraction Xcalibur |
Oxford Diffraction Xcalibur |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
|
T
min, T
max
|
0.970, 0.998 |
0.958, 0.965 |
0.963, 0.992 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
5980, 3347, 1911 |
15326, 6718, 2602 |
13344, 6868, 3803 |
|
R
int
|
0.019 |
0.066 |
0.027 |
| (sin θ/λ)max (Å−1) |
0.602 |
0.602 |
0.602 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.053, 0.138, 1.01 |
0.074, 0.169, 1.00 |
0.061, 0.137, 1.05 |
| No. of reflections |
3343 |
6715 |
6858 |
| No. of parameters |
248 |
507 |
501 |
| No. of restraints |
4 |
45 |
16 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.20, −0.16 |
0.27, −0.18 |
0.23, −0.22 |