Table 2.
Crystallographic data for HMC, HEOMC, DHMC and DHEOMC.
| HMC | HEOMC | DHMC | DHEOMC | |
|---|---|---|---|---|
| Formula | C10H10O4 | C12H14O5 | C15H16O6 | C17H20O7 |
| MW (g mol−1) | 194.18 | 238.23 | 292.31 | 336.33 |
| Crystal system | Monoclinic | Monoclinic | Monoclinic | Triclinic |
| Space group (N°) | P21/n (14) | P21/n (14) | Pc (7) | P-1 (2) |
| λ (Å) | 0.71073 | 0.71073 | 1.54184 | 1.54184 |
| a (Å) | 6.9524(2) | 7.1794(9) | 12.6290(4) | 6.5260(5) |
| b (Å) | 11.3058(4) | 21.811(3) | 6.9580(2) | 10.7751(8) |
| c (Å) | 11.7715(5) | 7.2972(12) | 16.7226(6) | 12.1148(7) |
| α (deg.) | 90 | 90 | 90 | 107.949(6) |
| β (deg.) | 105.674(4) | 105.052(15) | 109.292(4) | 93.774(5) |
| γ (deg.) | 90 | 90 | 90 | 102.412(6) |
| V (Å3) | 890.86(6) | 1103.5(3) | 1386.94(8) | 783.46(9) |
| Z | 4 | 4 | 4 | 2 |
| Dcalc (g cm-3) | 1.448 | 1.434 | 1.400 | 1.426 |
| μ (mm-1) | 0.113 | 0.112 | 0.918 | 0.937 |
| Collected reflns | 5797 | 8163 | 23764 | 4893 |
| Unique reflns (Rint) | 1844(0.0345) | 2274(0.084) | 4447(0.051) | 2742(0.025) |
| Observed reflns[I > 2σ(I)] | 1442 | 1363 | 4157 | 2376 |
| Parameters/Restrains | 132/2 | 159/2 | 681/304 | 297/0 |
| R(F)a [I > 2σ(I)] | 0.045 | 0.059 | 0.072 | 0.039 |
| wR(F2)b (all data) | 0.098 | 0.113 | 0.183 | 0.045 |
| GoF | 1.073 | 1.052 | 1.109 | 1.085 |
| Flack parameter | – | – | –0.06(12) | – |
| Hooft parameter | – | – | –0.01(10) | – |