| | 1 | 2 | 3 | 4 |
| Empirical formula | C9H9ClO3 | C10H11ClO3 | C8H6Cl2O3 | C10H10Cl2O3 | Formula weight | 200.61 | 214.64 | 221.03 | 249.08 | Crystal system | Triclinic | Monoclinic | Triclinic | Triclinic | Space group | −1 | 21/ | −1 | −1 | a (Å) | 5.0867 (3) | 4.2261 (3) | 7.1246 (2) | 7.4845 (4) | b (Å) | 7.7824 (4) | 6.8196 (5) | 7.8399 (2) | 8.7892 (5) | c (Å) | 12.2134 (7) | 35.176 (3) | 8.8991 (3) | 9.3777 (4) | α (°) | 73.933 (1) | 90 | 90.654 (1) | 81.0720 (14) | β (°) | 84.610 (2) | 91.801 (2) | 104.565 (1) | 69.5538 (13) | γ (°) | 77.009 (1) | 90 | 110.527 (1) | 65.3163 (12) | (Å3), Z | 452.45 (4), 2 | 1013.28 (13), 4 | 447.82 (2), 2 | 525.18 (5), 2 |
calc (g/cm3) | 1.472 | 1.407 | 1.639 | 1.575 | F(000) | 208 | 448 | 224 | 256 | Temperature (K) | 90 | 90 | 90 | 90 | Radiation type, wavelength (Å) | Mo Kα, 0.71073 | Mo Kα, 0.71073 | Mo Kα, 0.71073 | Mo Kα, 0.71073 | Absorption coeff. (mm-1) | 0.391 | 0.354 | 0.692 | 0.600 | Theta range (°) | 1.7–27.0 | 2.3–25.0 | 2.4–27.0 | 2.3–27.0 | Limiting indices, h, k, l | −66, −99, −1515 | −55, −88, −4141 | −99, −1010, −1111 | −99, −1111, −1111 | Reflections collected | 9864 | 17135 | 9777 | 11607 | Unique reflections | 1974 [int = 0.0233] | 1756 [int = 0.0208] | 1928 [int = 0.0148] | 2287 [int = 0.0148] | Completeness to | 99.7% | 99.7% | 99.2% | 99.6% | Data/Restraints/Parameters | 1974/0/154 | 1756/0/171 | 1928/0/143 | 2287/0/176 | Goodness-of-fit on | 1.13 | 1.27 | 1.07 | 1.03 | Final indices [I > 2σ(I)] | = 0.0308, = 0.0860 | = 0.0347, = 0.0811 | = 0.0199, = 0.0523 | = 0.0206, = 0.0583 | Final indices [all data] | = 0.0316, = 0.0864 | = 0.0349, = 0.0812 | = 0.0201, = 0.0525 | = 0.0209, = 0.0585 | Largest diff. peak and hole (eÅ−3) | 0.398, −0.272 | 0.274, −0.228 | 0.407, −0.193 | 0.404, −0.217 |
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Compound 1: weight = 1/[σ 2() + (0.0418)2 + 0.2516], where = (max(, 0) + 2 )/3, Compound 2: weight = 1/[σ 2() + (0.0189)2 + 1.0828], where = (max(, 0) + 2 )/3, Compound 3: weight = 1/[σ 2() + (0.0235)2 + 0.2140], where = (max(, 0) + 2 )/3, Compound 4: weight = 1/[σ 2() + (0.0329)2 + 0.2198], where = (max(, 0) + 2 )/3.
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