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Table 1 Crystallographic data for compounds (I-V)

From: Investigation of supramolecular synthons and structural characterisation of aminopyridine-carboxylic acid derivatives

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 P bar - 1 P bar - 1
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