| Crystal data |
| Chemical formula |
C27H30N4O6·H2O |
|
M
r
|
524.56 |
| Crystal system, space group |
Orthorhombic, P212121
|
| Temperature (K) |
150 |
|
a, b, c (Å) |
8.8417 (3), 11.3252 (3), 25.7003 (8) |
|
V (Å3) |
2573.47 (14) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.82 |
| Crystal size (mm) |
0.47 × 0.15 × 0.10 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, single source at offset, AtlasS2 |
| Absorption correction |
Multi-scan (CrysAlis PRO (Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.656, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6128, 4277, 3853 |
|
R
int
|
0.037 |
| (sin θ/λ)max (Å−1) |
0.618 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.048, 0.121, 1.10 |
| No. of reflections |
4277 |
| No. of parameters |
353 |
| No. of restraints |
2 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.27, −0.36 |
| Absolute structure |
Flack x determined using 1226 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.01 (16) |
