| Crystal data |
| Chemical formula |
C37H38N6O8·2C2H3N·2H2O |
|
M
r
|
812.87 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
9.1493 (2), 12.3058 (3), 20.1432 (5) |
| α, β, γ (°) |
76.076 (2), 84.791 (2), 71.829 (2) |
|
V (Å3) |
2091.19 (10) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.78 |
| Crystal size (mm) |
0.9 × 0.3 × 0.05 |
| |
| Data collection |
| Diffractometer |
Xcalibur, Onyx, Ultra |
| Absorption correction |
Multi-scan (CrysAlis PRO, Agilent, 2014) |
|
Tmin, Tmax
|
0.728, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
32961, 8593, 7480 |
|
R
int
|
0.048 |
| (sin θ/λ)max (Å−1) |
0.630 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.045, 0.130, 1.04 |
| No. of reflections |
8593 |
| No. of parameters |
724 |
| H-atom treatment |
All H-atom parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.32, −0.25 |
