Table 4.
Crystallographic data for 1–3b.
| 1 | 2a | 2b | 3a | 3b | |
|---|---|---|---|---|---|
| Empirical Formula | C13H16N2O3 | C14H18N2O3 | C14H18N2O3 | C14H18N2O3 | C14H18N2O3 |
| Formula Weight | 248.28 | 262.30 | 262.30 | 262.30 | 262.30 |
| Crystal System | triclinic | monoclinic | monoclinic | monoclinic | triclinic |
| Space Group | P−1 | P 21/n | P 21/n | P 21/n | P−1 |
| T (K) | 150.00(10) | 150.00(10) | 150.00(10) | 150.00(10) | 150.00(10) |
| λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
| a (Å) | 7.1378(16) | 12.1437(11) | 6.5579(4) | 6.5428(4) | 7.1342(4) |
| b (Å) | 7.5269(7) | 10.1451(5) | 10.2309(6) | 9.0723(4) | 8.4346(3) |
| c (Å) | 11.8314(14) | 12.2312(15) | 19.8329(13) | 23.1232(10) | 12.5059(7) |
| α (°) | 99.172(9) | 90 | 90 | 90 | 96.139(4) |
| β (°) | 95.916(14) | 119.527(14) | 97.837(6) | 93.835(5) | 105.187(5) |
| γ (°) | 90.647(13) | 90 | 90 | 90 | 104.829(4) |
| V (Å3) | 623.93(17) | 1311.2(3) | 1318.22(14) | 1369.48(12) | 689.74(6) |
| Z | 2 | 4 | 4 | 4 | 2 |
| Dcalc (g/cm3) | 1.322 | 1.329 | 1.322 | 1.272 | 1.263 |
| μ (mm−1) | 0.095 | 0.094 | 0.094 | 0.090 | 0.090 |
| Collected Reflections | 5349 | 11,880 | 6877 | 12,825 | 12,006 |
| Unique Reflections | 3186 | 3524 | 3413 | 3696 | 3689 |
| Observed Reflections | 1937 | 2780 | 2459 | 2528 | 2933 |
| R int | 0.0587 | 0.0285 | 0.0233 | 0.0482 | 0.0224 |
| R1 (I > 2σ(I)) | 0.0878 | 0.0413 | 0.0671 | 0.0513 | 0.0429 |
| wR2 (all data) | 0.2559 | 0.1168 | 0.2000 | 0.1225 | 0.1274 |