| Crystal data |
| Chemical formula |
C17H16ClN3O2H2O |
|
M
r
|
347.79 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
293 |
|
a, b, c () |
6.9729(7), 10.642(1), 11.879(1) |
| , , () |
95.049(8), 100.324(9), 102.870(9) |
|
V (3) |
837.88(14) |
|
Z
|
2 |
| Radiation type |
Mo K
|
| (mm1) |
0.25 |
| Crystal size (mm) |
0.50 0.40 0.32 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur with Sapphire CCD detector |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
|
T
min, T
max
|
0.886, 0.925 |
| No. of measured, independent and observed [I > 2(I)] reflections |
5538, 3393, 2829 |
|
R
int
|
0.009 |
| (sin /)max (1) |
0.625 |
| |
| Refinement |
|
R[F
2 > 2(F
2)], wR(F
2), S
|
0.039, 0.103, 1.04 |
| No. of reflections |
3393 |
| No. of parameters |
230 |
| No. of restraints |
4 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
|
max, min (e 3) |
0.24, 0.33 |
