Table 1.
Summary of crystallographic data for I and II.
| Compound | I | II |
|---|---|---|
| Empirical formula | C21H20O9∙C5H9NO2 | 2(C21H20O9)·C5H9NO2·2H2O·C2H5OH |
| Formula Weight | 531.50 | 1029.97 |
| Crystal system | monoclinic | Triclinic |
| Space group | P21 | P1 |
| a/Å | 10.2463 (4) | 6.3123 (2) |
| b/Å | 7.8656 (3) | 12.1389 (4) |
| c/Å | 15.4520 (6) | 15.7274 (6) |
| α/° | 90 | 81.7330 (10) |
| β/° | 97.7830 (10) | 89.7330 (10) |
| γ/° | 90 | 87.4870 (10) |
| V/Å3 | 1233.86 (8) | 1191.43 (7) |
| Z | 2 | 1 |
| Dc/(g cm−3) | 1.431 | 1.436 |
| μ (Mo-Kα)/mm−1 | 0.952 | 0.974 |
| F(000) | 560 | 544 |
| Total reflections | 13,357 | 40,998 |
| Unique reflections | 4414 | 9385 |
| No observations | 4411 | 9322 |
| No parameters | 349 | 673 |
| Flack parameter | 0.03 (3) | −0.01 (3) |
| R int | 0.0254 | 0.0293 |
| R a | 0.0293 | 0.0332 |
| wR b | 0.0774 | 0.0957 |
| GOF c | 1.057 | 1.080 |
a R1 = Σ||Fo| − |Fc||/Σ|Fo|, b wR2 = {Σ[ω(Fo2 − Fc2)2]/Σ[ω(Fo2)2]}1/2, and c GOF = {Σ[ω(Fo2 − Fc2)2]/(n − p)}1/2, where n is the number of reflections, and p the total number of parameters refined.