Compound 2a 2b 2c
Crystal system Monoclinic Monoclinic Monoclinic
Space group P21/c P21/c P21/c
Unit cell dimensions
a(Å) 17.651(4) 6.3082(3) 5.7947(12)
b(Å) 5.8253(14) 26.4257(14) 16.576(4)
c(Å) 19.925(4) 11.5607(6) 20.465(4)
β(°) 108.344(7) 98.802(3) 106.312(11)
Volume (Å&a3) 1944.6(7) 1904.46(17) 1886.7(7)
Z 4 4 4
Density Calculated (Mg/m3) 1.235 1.261 1.272
Absorption coefficient (mm-1) 0.079 0.081 0.082
F(000) 768 768 768
Crystal size (mm3) 0.25×0.2×0.2 0.32×0.19×0.04 0.41×0.14×0.07
θ range (°) 2.11 to 26.23 1.54 to 25.39 1.61 to 26.47
Inde× ranges
h -21 to 21 -7 to 7 -7 to 7
k -7 to 7 -30 to 31 -19 to 20
l -24 to 15 -13 to 13 -25 to 23
Reflections collected 14313 9930 14347
Independent reflections 3881 3410 3858
R(int) 0.0459 0.0500 0.0223
Completeness to θ = 25° (%) 99.1 99.3 99.2
Data / restraints / parameters 3881 / 0 / 245 3410 / 0 / 244 3858 / 0 / 246
Goodness-of-fit on F2 1.064 1.021 1.044
Final R1 indices [I>2σ(I)] 0.0410 0.0542 0.0399
Final wR2 indices [I>2σ(I)] 0.1276 0.1325 0.1059
R indices (all data) 0.0577 0.0908 0.0544
R indices (all data) 0.1442 0.1532 0.1146
Extinction coefficient 0.0113(19)   0.0083(12)
Largest diff. peak / hole (e.Å-3) 0.214 / -0.174 0.156 / -0.167 0.168 / -0.152
Table 4: Crystal data and structure refinement details of compounds 2a-c.