Table 2.
Crystallographic Information.
| (DC)·(AP) | (DC)·(AMP) | (DC)·(ACMP) | |
|---|---|---|---|
| Formula moiety | (C14H11NO2Cl2), (C4H5N3) | (C14H11NO2Cl2), (C6H9N3) | (C14H11NO2Cl2), (C5H6ClN3) |
| Empirical formula | C18H16Cl2N4O2 | C20H20Cl2N4O2 | C19H17Cl3N4O2 |
| Molecular weight | 391.25 | 419.30 | 439.72 |
| Color, Habit | colourless prism | colourless cube | colourless rod |
| Crystal system | triclinic | monoclinic | Monoclinic |
| Space group | P-1 | P2(1)/c | P2(1)/c |
| Z | 2 | 4 | 4 |
| a, Å | 7.4961(7) | 22.270(2) | 22.3435(14) |
| b, Å | 8.7028(8) | 4.6992(5) | 4.7003(3) |
| c, Å | 13.8697(12) | 20.494(2) | 20.4210(14) |
| α, ° | 76.747(2) | ||
| β,° | 87.392(3) | 114.562(7) | 115.092(3) |
| γ,° | 86.408(2) | ||
| Volume, Å3 | 878.54(14) | 1950.6(4) | 1942.2(2) |
| Crystal dimensions | 0.28 × 0.22 × 0.14 mm | 0.28 × 0.08 × 0.04 mm | 0.22 × 0.12 × 0.08 mm |
| X-ray wavelength | 0.71073 | 0.71073 | 0.71073 |
| μ, mm−1 | 0.391 | 0.357 | 0.496 |
| Absorption corr | multi-scan | multi-scan | multi-scan |
| Rint | 0.0361 | 0.0952 | 0.0571 |
| Trans min/max | 0.8985 / 0.9473 | 0.9066 / 0.9859 | 0.8988 / 0.9614 |
| Reflections | |||
| collected | 27648 | 19020 | 35367 |
| independent | 6204 | 5670 | 7404 |
| observed | 4910 | 3166 | 5098 |
| Threshold expression | >2σ(I) | >2σ(I) | >2σ(I) |
| R1 (observed) | 0.0406 | 0.0787 | 0.0427 |
| wR2 (all) | 0.1072 | 0.2152 | 0.1059 |
| Goodness of fit | 1.088 | 1.114 | 1.097 |