(Last updated March 2026)
Figure . The molecular diagram of Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate.
| REFCODE | OBEQIX |
|---|---|
| Formula | C25 H22 N2 O4 S2 |
| Common Name | Blind Test 2010 XX |
| IUPAC Systematic Name | Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate |
| Other Names | |
| CSD Refcodes | OBEQIX |
| Search Identifier | A |
| Scientist | Andrei Kazantsev |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67, 535-551.; Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PTA, Day GM, Cruz-Cabeza AJ 2011. Int J Pharm 418, 168-178. DOI: Open paper (10.1107/S0108768111042868); Open paper (10.1016/j.ijpharm.2011.03.058) |
| Energy model | 2 |
| Study_ID | 11 |
| Programs | Study_ID=10, CrystalOptimizer (full convergrence), DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\OBEQIX\\OBEQIX_2 |
| Potential Description | DMA/PBE0 6-31G(d,p) + FIT, CryOpt(19) |
| Intramolecular Description | PBE1PBE 6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | CrystalPredictor, CrystalOptimizer (limited iterations), DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\OBEQIX\\OBEQIX |
| Potential Description | DMA + FIT |
| Intramolecular Description | PBE1PBE 6-31G(d,p) |
| Search Identifier | B |
| Scientist | Luca Iuzzolino |
| Date | 2018 |
| Publication | Iuzzolino, L.; McCabe, P.; Price, S. L.; Brandenburg, J. G., Faraday Discussions 2018, 211, 275-296. DOI: Open paper (10.1039/c8fd00010g) |
| Energy model | 1 |
| Study_ID | 60 |
| Programs | Rigid CrystalPredictor, DFTB3-D3, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LucasSearches\\BlindTest_XX |
| Potential Description | CrystalPredictor, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1/6-31G(d,p) |
Figure . Crystal energy landscape of Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate from previous work. Left: Study_ID=11, Energy Model A2. Right: Study_ID=60, Energy Model B1.
Table . Crystallographic information for CSD entries for Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| OBEQIX | P21/n | 1.0 | 14.0779 | 6.3559 | 25.3100 | 90.0 | 96.063 | 90.0 | 1.4115 | None |
Table . Experimental information for CSD entries for Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| OBEQIX | P21/n | 3.9 | at 150 K | 2011 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
I think Study_ID=11 is more iterations of CrystalOptimizer, properly clustered, and cutoff at 200 structures. It’s hard to tell though. It is definitely the submitted structures.