| Crystal data |
| Chemical formula |
2C13H11NO2·H2O |
|
M
r
|
444.47 |
| Crystal system, space group |
Monoclinic, P2/c
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
11.9096 (1), 5.5836 (1), 16.8121 (2) |
| β (°) |
105.356 (1) |
|
V (Å3) |
1078.07 (3) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
0.78 |
| Crystal size (mm) |
0.18 × 0.17 × 0.13 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, AtlasS2 |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.676, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13888, 2221, 2067 |
|
R
int
|
0.028 |
| (sin θ/λ)max (Å−1) |
0.627 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.034, 0.095, 1.04 |
| No. of reflections |
2221 |
| No. of parameters |
163 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.30, −0.19 |
