Table 3. Experimental details.
| Crystal data | |
| Chemical formula | C13H9N3O2·H2O |
| M r | 257.25 |
| Crystal system, space group | Triclinic, P
|
| Temperature (K) | 200 |
| a, b, c (Å) | 7.7169 (1), 7.7279 (1), 22.1425 (4) |
| α, β, γ (°) | 83.171 (2), 85.664 (2), 65.266 (2) |
| V (Å3) | 1190.34 (4) |
| Z | 4 |
| Radiation type | Cu Kα |
| μ (mm−1) | 0.88 |
| Crystal size (mm) | 0.26 × 0.16 × 0.08 |
| Data collection | |
| Diffractometer | XtaLAB Synergy, Dualflex, HyPix |
| Absorption correction | Multi-scan |
| Tmin, Tmax | 0.949, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 22169, 5129, 4863 |
| R int | 0.033 |
| (sin θ/λ)max (Å−1) | 0.638 |
| Refinement | |
| R[F2 > 2σ(F2)], wR(F2), S | 0.060, 0.143, 1.19 |
| No. of reflections | 5129 |
| No. of parameters | 362 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.26, −0.28 |