Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C3H3ClN2 |
| M r | 102.52 |
| Crystal system, space group | Orthorhombic, P n m a |
| Temperature (K) | 170 |
| a, b, c (Å) | 14.9122 (10), 17.6410 (9), 4.9878 (3) |
| V (Å3) | 1312.13 (14) |
| Z | 12 |
| Radiation type | Mo Kα |
| μ (mm−1) | 0.69 |
| Crystal size (mm) | 0.29 × 0.14 × 0.08 |
| Data collection | |
| Diffractometer | Bruker D8 CMOS |
| Absorption correction | Multi-scan (CrysAlis PRO; Rigaku OD, 2019 ▸) |
| Tmin, Tmax | 0.760, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 25891, 1798, 1481 |
| R int | 0.043 |
| (sin θ/λ)max (Å−1) | 0.682 |
| Refinement | |
| R[F2 > 2σ(F 2)], wR(F 2), S | 0.033, 0.092, 1.06 |
| No. of reflections | 1798 |
| No. of parameters | 97 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.27, −0.26 |