Table 1. Crystal and instrumental data from the single-crystal experiments.
| HT phase | LT phase | |
|---|---|---|
| Chemical formula | C8H9NO3 | C8H9NO3 |
| M r | 167.2 | 167.2 |
| T (K) | 300 | 100 |
| θ range (°) | 2.45–30.11 | 1.13–32.75 |
| Radiation | Mo Kα | Mo Kα |
| Crystal description, colour | Block, yellow | Block, yellow |
| Crystal size (mm) | 0.32 × 0.45 × 0.50 | 0.25 × 0.34 × 0.53 |
| Data collection | ||
| Diffractometer | Bruker Kappa APEX II | Bruker Kappa APEX II |
| Absorption correction | Multi-scan (SADABS) | Multi-scan (TWINABS) |
| T min, T max | 0.97, 0.97 | 0.94, 0.97 |
| Data reduction | ||
| Reflections measured, unique, F 2 > 3σ(F 2) | 8632, 2358, 1540 | 79 437, 16 868, 13 835 |
| R int | 0.0217 | 0.0461 |