| Crystal data |
| Chemical formula |
C28H31N7·2H2O |
C28H31N7·H2O |
|
M
r
|
501.63 |
483.61 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, P21/n
|
| Temperature (K) |
130 |
100 |
|
a, b, c (Å) |
8.7190 (3), 12.0891 (3), 24.6794 (7) |
9.8750 (1), 22.6561 (3), 11.7917 (1) |
| β (°) |
90.806 (3) |
101.188 (1) |
|
V (Å3) |
2601.07 (13) |
2588.01 (5) |
|
Z
|
4 |
4 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
0.67 |
0.63 |
| Crystal size (mm) |
0.41 × 0.19 × 0.04 |
0.29 × 0.16 × 0.07 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas |
XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
Multi-scan (CrysAlis PRO; Rigaku OD, 2015 ▸) |
|
T
min, T
max
|
0.911, 1.000 |
0.724, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
15892, 5318, 4425 |
33621, 5468, 4622 |
|
R
int
|
0.033 |
0.072 |
| (sin θ/λ)max (Å−1) |
0.629 |
0.635 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.044, 0.119, 1.03 |
0.050, 0.144, 1.08 |
| No. of reflections |
5318 |
5468 |
| No. of parameters |
362 |
345 |
| 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 |
| Δρmax, Δρmin (e Å−3) |
0.21, −0.24 |
0.51, −0.31 |
