Table 3. Experimental details.
| (I) | (II) | |
|---|---|---|
| Crystal data | ||
| Chemical formula | C18H14N4O4 | C20H18N4O4 |
| M r | 350.33 | 378.38 |
| Crystal system, space group | Monoclinic, I a | Tetragonal, I41/a |
| Temperature (K) | 293 | 223 |
| a, b, c (Å) | 8.4249 (12), 12.2465 (10), 16.2561 (13) | 10.2295 (6), 10.2295 (6), 36.281 (3) |
| α, β, γ (°) | 90, 103.730 (8), 90 | 90, 90, 90 |
| V (Å3) | 1629.3 (3) | 3796.5 (5) |
| Z | 4 | 8 |
| Radiation type | Mo Kα | Mo Kα |
| μ (mm−1) | 0.10 | 0.10 |
| Crystal size (mm) | 0.70 × 0.50 × 0.38 | 0.65 × 0.50 × 0.50 |
| Data collection | ||
| Diffractometer | Stoe–Siemens AED2 | Stoe IPDS 1 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 3035, 3028, 2737 | 14760, 1851, 1153 |
| R int | 0.012 | 0.043 |
| (sin θ/λ)max (Å−1) | 0.606 | 0.616 |
| Refinement | ||
| R[F 2 > 2σ(F 2)], wR(F 2), S | 0.050, 0.135, 1.11 | 0.049, 0.149, 1.01 |
| No. of reflections | 3028 | 1851 |
| No. of parameters | 238 | 129 |
| No. of restraints | 2 | 0 |
| H-atom treatment | H-atom parameters constrained | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.19, −0.21 | 0.34, −0.19 |