Table 2. Experimental details.
| Crystal data | |
| Chemical formula | C8H11NO4 |
| M r | 185.18 |
| Crystal system, space group | Orthorhombic, P212121 |
| Temperature (K) | 100 |
| a, b, c (Å) | 5.0215 (4), 9.8852 (10), 17.7668 (14) |
| V (Å3) | 881.91 (14) |
| Z | 4 |
| Radiation type | Cu Kα |
| μ (mm−1) | 0.96 |
| Crystal size (mm) | 0.23 × 0.13 × 0.04 |
| Data collection | |
| Diffractometer | Bruker APEXII CCD |
| Absorption correction | Multi-scan (SADABS; Bruker, 2014/5 ▸) |
| T min, T max | 0.785, 0.841 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 11955, 1755, 1702 |
| R int | 0.028 |
| (sin θ/λ)max (Å−1) | 0.621 |
| Refinement | |
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.026, 0.067, 1.04 |
| No. of reflections | 1755 |
| No. of parameters | 134 |
| H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.22, −0.15 |
| Absolute structure | Flack x determined using 657 quotients [(I +)−(I −)]/[(I +)+(I −)] (Parsons et al., 2013 ▸). |
| Absolute structure parameter | −0.01 (8) |