Table 2.
Crystallographic data for compounds 1, 2·CH3OH, 3·C2H5OH.
| compound | 1 | 2·CH3OH | 3·C2H5OH |
| formula | C14H11N3 | C17H15N3O | C19H20N4O |
| Mr | 221.26 | 277.32 | 320.39 |
| habit | colourless tablet | amber tablet | colourless block |
| crystallite size (mm) | 0.4 × 0.25 × 0.2 | 0.25 × 0.2 × 0.15 | 0.4 × 0.3 × 0.15 |
| crystal system | orthorhombic | monoclinic | orthorhombic |
| space group | Pna21 | P21/c | Pbca |
| cell constants: | |||
| a [Å] | 9.8842(4) | 9.7060(3) | 9.09323(15) |
| b [Å] | 16.1917(6) | 10.3442(3) | 17.5182(3) |
| c [Å] | 7.1501(3) | 13.4884(4) | 21.2257(4) |
| α [°] | 90 | 90 | 90 |
| β [°] | 90 | 91.043(4) | 90 |
| γ [°] | 90 | 90 | 90 |
| V (Å3) | 1144.32 | 1354.04 | 3381.19 |
| Z | 4 | 4 | 8 |
| Dx (g·cm−3) | 1.284 | 1.360 | 1.259 |
| μ (mm−1) | 0.08 | 0.09 | 0.08 |
| F(000) | 464 | 584 | 1360 |
| T (°C) | −173 | −173 | −173 |
| wavelength (Å) | 0.71073 | 0.71073 | 0.71073 |
| 2θmax | 60 | 60 | 60 |
| Refl. measured | 34078 | 50772 | 125784 |
| Refl. indep. | 1791 | 3936 | 4949 |
| Rint | 0.029 | 0.028 | 0.034 |
| parameters | 158 | 100 | 240 |
| wR(F2, all refl.) | 0.084 | 0.111 | 0.104 |
| R(F, >4σ(F)) | 0.031 | 0.039 | 0.0406 |
| S | 1.01 | 1.03 | 1.04 |
| max. Δ/ρ (e·Å−3) | 0.25 | 0.36 | 0.36 |