Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C4H6N2O |
| M r | 98.11 |
| Crystal system, space group | Monoclinic, P21/n |
| Temperature (K) | 293 |
| a, b, c (Å) | 10.6201 (8), 8.0201 (8), 18.2085 (16) |
| β (°) | 91.262 (7) |
| V (Å3) | 1550.5 (2) |
| Z | 12 |
| Radiation type | Mo Kα |
| μ (mm−1) | 0.09 |
| Crystal size (mm) | 0.39 × 0.20 × 0.13 |
| Data collection | |
| Diffractometer | XtaLAB Mini II |
| Absorption correction | Analytical [multi-faceted crystal analytical numeric absorption correction (Clark & Reid, 1995 ▸) and spherical harmonic empirical (using intensity measurements) absorption correction implemented in SCALE3 ABSPACK scaling algorithm] |
| T min, T max | 0.876, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 10521, 2764, 1722 |
| R int | 0.026 |
| (sin θ/λ)max (Å−1) | 0.597 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.041, 0.110, 1.02 |
| No. of reflections | 2764 |
| No. of parameters | 197 |
| No. of restraints | 3 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.11, −0.13 |