| Crystal data |
| Chemical formula |
2C17H19N5O3·H2O |
|
M
r
|
700.76 |
| Crystal system, space group |
Triclinic, P1 |
| Temperature (K) |
293 |
|
a, b, c (Å) |
7.3991 (15), 10.637 (2), 11.931 (2) |
| α, β, γ (°) |
93.65 (3), 107.37 (3), 108.11 (3) |
|
V (Å3) |
839.1 (3) |
|
Z
|
1 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.10 |
| Crystal size (mm) |
0.29 × 0.17 × 0.12 |
| |
| Data collection |
| Diffractometer |
Stoe IPDS2T |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
7187, 5713, 4036 |
|
R
int
|
0.033 |
| (sin θ/λ)max (Å−1) |
0.638 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.041, 0.110, 1.00 |
| No. of reflections |
5713 |
| No. of parameters |
490 |
| No. of restraints |
10 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.29, −0.20 |
| Absolute structure |
Flack x determined using 1312 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
