(Last updated March 2026)
Figure . The molecular diagram of Tazofelone.
| REFCODE | WIMBAV |
|---|---|
| Formula | C18 H27 N1 O2 S1 |
| Common Name | Tazofelone |
| IUPAC Systematic Name | 2,6-di-tert-butyl-4-(1,3-thiazolidin-5-ylmethyl)phenol |
| Other Names | |
| CSD Refcodes | WILZUM, WIMBAV08, WIMBAV10, WIMBAV12, WIMBAV07 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2013 |
| Publication | Price LS, McMahon JA, Lingireddy SR, Lau S-F, Diseroad BA, Price SL, Reutzel-Edens SM 2014. J Mol Struct. 1078, 26-42. DOI: Open paper (10.1016/j.molstruc.2014.01.014) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.8beta4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Tazofelone\\Tazofelone_CO |
| Potential Description | CrystalOptimizer with PBE0/6-31G(d,p) Intra and GDMA2.2(PBE0/6-31G(d,p)) + FIT with isotropic S |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Flexible CrystalPredictor (2), DMACRYS (2.0.8beta4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Tazofelone\\Tazofelone_CP |
| Potential Description | CrystalPredictor, single point DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Tazofelone from previous work. Energy model A2.
Table . Crystallographic information for CSD entries for Tazofelone. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| WILZUM | P21 | 2.0 | 9.392 | 10.962 | 17.823 | 90.0 | 94.29 | 90.0 | 1.1669 | None |
| WIMBAV | Pbca | 1.0 | 17.204 | 11.287 | 18.86 | 90.0 | 90.0 | 90.0 | 1.1661 | polymorph I |
| WIMBAV01 | P21/c | 2.0 | 11.313 | 17.082 | 19.324 | 90.0 | 101.11 | 90.0 | 1.1654 | polymorph II |
| WIMBAV06 | P21/n | 1.0 | 9.38820 | 10.9503 | 17.855 | 90.0 | 93.766 | 90.0 | 1.1658 | polymorph III |
| WIMBAV07 | P21/n | 1.0 | 9.21060 | 10.9363 | 17.6476 | 90.0 | 93.331 | 90.0 | 1.2032 | polymorph III |
| WIMBAV08 | P21/c | 2.0 | 11.0992 | 16.9748 | 19.2201 | 90.0 | 100.5695 | 90.0 | 1.1996 | metastable RCI polymorph |
| WIMBAV09 | P21/c | 2.0 | 11.3103 | 17.0578 | 19.3296 | 90.0 | 101.029 | 90.0 | 1.1667 | metastable RCI polymorph |
| WIMBAV10 | Pbca | 1.0 | 17.1102 | 11.0958 | 18.6504 | 90.0 | 90.0 | 90.0 | 1.2061 | RCII polymorph |
| WIMBAV11 | Pbca | 1.0 | 17.1967 | 11.2756 | 18.8057 | 90.0 | 90.0 | 90.0 | 1.1711 | RCII polymorph |
| WIMBAV12 | P-1 | 2.0 | 11.105 | 11.8502 | 14.9408 | 77.672 | 75.185 | 71.44 | 1.1975 | metastable RCIII polymorph |
| WIMBAV13 | P-1 | 2.0 | 11.2917 | 11.9167 | 14.9597 | 77.827 | 75.208 | 71.585000 | 1.1681 | metastable RCIII polymorph |
The names of forms in Table 1 are misleading. The original patent had a mixture of forms at “Form 1” and Form 2 was the only neat polymorph. Hence WIMBAV and WIMBAV01 are misnamed. WIMBAV06 and WIMBAV07 are actually a solid solution of the R and S enantiomers. WIMBAC08-13 are from our paper, so I want to go with that naming. The colors are from a Crystal Packing Similarity search in Mercury, so are valid.
Table . Experimental information for CSD entries for Tazofelone.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| WILZUM | P21 | 5.54 | at 293 K | 2000 | 10.1039/a909259e |
| WIMBAV | Pbca | 4.94 | None | 2000 | 10.1039/a909259e |
| WIMBAV01 | P21/c | 6.36 | at 293 K | 2000 | 10.1039/a909259e |
| WIMBAV06 | P21/n | 12.08 | at 296 K | 2006 | 10.1021/ja063450l |
| WIMBAV07 | P21/n | 6.310 | at 100 K | 2006 | 10.1021/ja063450l |
| WIMBAV08 | P21/c | 5.47 | 100 K | 2014 | 10.1016/j.molstruc.2014.01.014 |
| WIMBAV09 | P21/c | 7.12 | 296 K | 2014 | 10.1016/j.molstruc.2014.01.014 |
| WIMBAV10 | Pbca | 4.520 | 100 K | 2014 | 10.1016/j.molstruc.2014.01.014 |
| WIMBAV11 | Pbca | 5.520 | 296 K | 2014 | 10.1016/j.molstruc.2014.01.014 |
| WIMBAV12 | P-1 | 7.71 | 100 K | 2014 | 10.1016/j.molstruc.2014.01.014 |
| WIMBAV13 | P-1 | 8.74 | 115 K | 2014 | 10.1016/j.molstruc.2014.01.014 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.