Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C6H6N2O2·H2O |
| M r | 156.14 |
| Crystal system, space group | Monoclinic, C2/c |
| Temperature (K) | 298 |
| a, b, c (Å) | 18.7471 (13), 3.8129 (4), 20.4813 (17) |
| β (°) | 100.570 (7) |
| V (Å3) | 1439.2 (2) |
| Z | 8 |
| Radiation type | Mo Kα |
| μ (mm−1) | 0.12 |
| Crystal size (mm) | 0.4 × 0.4 × 0.1 |
| Data collection | |
| Diffractometer | Agilent Xcalibur, Sapphire3 |
| Absorption correction | Multi-scan (CrysAlis PRO; Agilent, 2013 ▸) |
| T min, T max | 0.476, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 2491, 1401, 1053 |
| R int | 0.037 |
| (sin θ/λ)max (Å−1) | 0.617 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.053, 0.143, 0.99 |
| No. of reflections | 1401 |
| No. of parameters | 102 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.19, −0.25 |