Table 5. Crystal Data and Structure Refinement Parameters for Compounds 1, T2, and T3.
| identification code | compound 1 | T2 | T3 |
|---|---|---|---|
| net formula | C19H18ClCuN3O4 | C13H17N3O2 | C11H13N3O |
| formula weight (g mol–1) | 451.35 | 247.29 | 203.24 |
| T (K) | 100 | 293 | 293 |
| crystal size (mm3) | 0.06 × 0.08 × 0.18 | 0.22 × 0.08 × 0.07 | 0.61 × 0.12 × 0.09 |
| crystal shape, color | needle, dark brown | block, colorless | needle, colorless |
| crystal system | monoclinic | monoclinic | orthorhombic |
| space group | P21/n | P21/c | Pca21 |
| a (Å) | 10.822(5) | 5.7635(13) | 9.873(2) |
| b (Å) | 8.919(3) | 24.996(6) | 12.958(3) |
| c (Å) | 19.088(8) | 8.917(2) | 8.353(2) |
| β (deg) | 105.07(5) | 97.92(2) | 90 |
| volume (Å3) | 1779.0(12) | 1272.4(5) | 1068.6(4) |
| Z | 4 | 4 | 4 |
| density (calcd) (g cm–3) | 1.685 | 1.291 | 1.263 |
| absorption coefficient (mm–1) | 1.41 | 0.09 | 0.09 |
| F(000) | 924 | 528 | 432 |
| θ range (deg) | 3.0–27.6 | 2.5–28.3 | 2.6–28.6 |
| measured reflections | 19 300 | 8569 | 6748 |
| independent reflections | 4101 | 2914 | 2431 |
| reflections with I > 2σ(I) | 2926 | 1079 | 1295 |
| index ranges hkl | –12 → 14, –11 → 11, –24 → 24 | –7 → 7, –32 → 31, –11 → 9 | –12 → 13, –17 → 15, –10 → 10 |
| restraints/parameters | 1/257 | 0/163 | 1/137 |
| goodness of fit on F2 | 1.07 | 0.998 | 0.956 |
| Rint | 0.130 | 0.160 | 0.057 |
| R[F2 > 2σ(F2)] | 0.060 | 0.094 | 0.048 |
| wR(F2) | 0.157 | 0.226 | 0.087 |
| max/min electron density (e Å–3) | 0.82/–0.68 | 0.30/–0.35 | 0.14/–0.12 |