Table I.
Crystallographic Parameters of Forms I, II, and III
| I | II | III CSD Ref Code:WOVSAB | |
|---|---|---|---|
| Empirical formula | C29H36O10·C2H6OS | C29H36O10·C4H9NO | C29H36O10·2C2H6OS |
| Formula weight | 622.71 | 631.70 | 700.83 |
| Crystal system | Monoclinic | Monoclinic | Monoclinic |
| Space group | P21 | C2 | P21 |
| T (K) | 298 | 298 | 293 |
| a/Å | 8.5605(8) | 42.066(7) | 9.3677(10) |
| b/Å | 13.4700(11) | 8.5246(10) | 21.991(4) |
| c/Å | 13.6383(11) | 9.2940(13) | 9.4564(11) |
| α/° | 90.00 | 90.00 | 90.00 |
| β/° | 100.284(8) | 100.959(14) | 115.827(9) |
| γ/° | 90.00 | 90.00 | 90.00 |
| V/Å3 | 1547.4(2) | 3272.0(8) | 1753.5(4) |
| Dcalcd(g cm−3) | 1.337 | 1.282 | 1.327 |
| μ(mm−1) | 0.164 | 0.096 | 0.213 |
| Z/Z′ | 1/2 | 1/4 | 1/2 |
| Reflns collected | 11537 | 6633 | 4342 |
| Unique reflns | 6306 | 3940 | 4103 |
| Observed reflns | 3785 | 5234 | 3005 |
| R 1 [I > 2 σ(I)] | 0.0575 | 0.0495 | 0.056 |
| wR 2 (all) | 0.0774 | 0.0983 | 0.136 |
| Goodness-of-fit | 0.995 | 1.034 | – |
| Size of crystal (mm3) | 0.34 × 0.30 × 0.24 | 0.42 × 0.32 × 0.30 | 0.5 × 0.4 × 0.3 |