| Crystal data |
| Chemical formula |
C22H18FN7O·C4H10O·2H2O |
|
M
r
|
525.58 |
| Crystal system, space group |
Monoclinic, C2 |
| Temperature (K) |
173 |
|
a, b, c (Å) |
21.3758 (6), 9.2781 (3), 13.9722 (5) |
| β (°) |
102.654 (3) |
|
V (Å3) |
2703.75 (15) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.09 |
| Crystal size (mm) |
0.34 × 0.26 × 0.18 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction Xcalibur, Ruby, Gemini ultra |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.835, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
8990, 5111, 4751 |
|
R
int
|
0.020 |
| (sin θ/λ)max (Å−1) |
0.617 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.039, 0.098, 1.07 |
| No. of reflections |
5111 |
| No. of parameters |
375 |
| No. of restraints |
10 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.27, −0.18 |
| Absolute structure |
Flack x determined using 1997 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.1 (4) |
