Compound | I | II | III | IV | V |
---|---|---|---|---|---|
CCDC deposition number | 806013 | 806014 | 806010 | 806011 | 806012 |
Molecular formula | C5H5N2Cl | C12H11N2O2Cl | C12H12N3O2Cl | C12H10N2O2Cl | C12H10N3Cl |
Molecular weight | 128.56 | 250.68 | 265.70 | 285.12 | 295.68 |
Crystal system | Monoclinic | Orthorhombic | Monoclinic | Triclinic | Triclinic |
Space group | P21/c | P212121 | P21/c |
|
|
a (Å) | 11.9337 (10) | 5.5003 (7) | 17.061 (4) | 3.7662 (4) | 7.0854 (5) |
b (Å) | 4.6994 (4) | 13.3896 (18) | 5.3159 (15) | 13.1822 (15) | 7.3910 (5) |
c (Å) | 11.2252 (10) | 16.314 (2) | 13.700 (4) | 13.1943 (15) | 24.3724 (18) |
α (°) | 90 | 90 | 90 | 109.148 (2) | 85.938 (1) |
β (°) | 112.601 (2) | 90 | 104.642 (10) | 92.991 (2) | 82.727 (1) |
γ (°) | 90 | 90 | 90 | 96.214 (2) | 86.869 (1) |
V (Å3) | 581.18 (9) | 1201.5 (3) | 1202.2 (6) | 612.49 (12) | 1261.54 (15) |
Z | 4 | 4 | 4 | 2 | 4 |
Dcalc (g cm-3) | 1.469 | 1.386 | 1.468 | 1.546 | 1.557 |
Crystal dimensions (mm) | 0.33 × 0.28 × 0.15 | 0.51 × 0.11 × 0.06 | 0.43 × 0.16 × 0.04 | 0.58 × 0.15 × 0.03 | 0.47 × 0.08 × 0.05 |
Colour | Colourless | Colourless | Brown | Colourless | Yellow |
μ (mm-1) | 0.535 | 0.309 | 0.315 | 0.524 | 0.321 |
Radiation λ (Å) | 0.71073 | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
Tmin/Tmax | 0.8444/0.9226 | 0.8577/0.9829 | 0.8756/0.9869 | 0.7509/0.9834 | 0.8647/0.9857 |
Reflections measured | 7105 | 9878 | 12497 | 12709 | 22025 |
Ranges/indices (h, k, l) | -16, 16; -6, 6; | -8, 8; -16, 20; | -24, 23; -7, 7; | -5, 5; -18, 18; | -9, 9; -9, 8; |
-15, 15 | -22, 24 | -19, 19 | -18, 18 | -31, 31 | |
θ limit (°) | 1.9–30.0 | 2.9–32.6 | 2.5–30.1 | 1.6–30.0 | 1.7–27.5 |
Unique reflections | 1670 | 4357 | 3500 | 3538 | 5750 |
Observed reflections | 1531 | 3289 | 3007 | 2847 | 4709 |
(I > 2σ(I)) | |||||
Parameters | 73 | 157 | 164 | 163 | 441 |
Goodness of fit on F2 | 1.099 | 0.98 | 1.12 | 1.04 | 0.98 |
R1, wR2 [I ≥ 2σ(I)] | 0.033, 0.092 | 0.046, 0.105 | 0.089, 0.237 | 0.038, 0.107 | 0.054, 0.163 |