Table 3. Experimental details.
| (I) | (II) | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C17H19NO3 | C17H19NO3 |
| M r | 285.33 | 285.33 |
| Crystal system, space group | Orthorhombic, P212121 | Orthorhombic, P212121 |
| Temperature (K) | 296 | 296 |
| a, b, c (Å) | 8.9497 (6), 11.0906 (6), 14.2608 (9) | 8.8802 (6), 10.6208 (8), 14.4733 (9) |
| V (Å3) | 1415.49 (15) | 1365.05 (16) |
| Z | 4 | 4 |
| Radiation type | Mo Kα | Mo Kα |
| μ (mm−1) | 0.09 | 0.10 |
| Crystal size (mm) | 0.35 × 0.35 × 0.30 | 0.40 × 0.32 × 0.22 |
| Data collection | ||
| Diffractometer | Bruker KappaCCD | Bruker KappaCCD |
| Absorption correction | – | – |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 7054, 3427, 3088 | 15227, 4920, 4693 |
| R int | 0.031 | 0.022 |
| (sin θ/λ)max (Å−1) | 0.671 | 0.758 |
| Refinement | ||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.042, 0.096, 1.05 | 0.033, 0.095, 1.07 |
| No. of reflections | 3427 | 4920 |
| No. of parameters | 266 | 257 |
| H-atom treatment | All H-atom parameters refined | H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) | 0.19, −0.17 | 0.27, −0.12 |