(Last updated January 2026)
Figure . The molecular diagram of Blind Test XXXI.
| REFCODE | ZEHFUR |
|---|---|
| Formula | C12 H12 N1 O3 F3 S1 |
| Common Name | Blind Test XXXI |
| IUPAC Systematic Name | 3-[difluoro(2-fluorophenyl)methanesulfonyl]-5,5-dimethyl-4,5-dihydro-1,2-oxazole |
| Other Names | |
| CSD Refcodes | ZEHFUR02, ZEHFUR, ZEHFUR01 |
| Search Identifier | A |
| Scientist | Sally Price |
| Date | September 2021 |
| Publication | Hunnisett LM, et al, Acta Cryst B, 2024, 80(6), 517-547 DOI: Open paper (10.1107/S2052520624007492) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | CrystalPredictor (2.4.3), CrystalOptimizer (2.4.7), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXI\\CrystOpt1\\ |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT + Scheraga SO2 parameters |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Sally Price |
| Date | January 2022 |
| Publication | Hunnisett LM, et al, Acta Cryst B, 2024, 80(6), 548-574 DOI: Open paper (10.1107/S2052520624008679) |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | CCDC supplied crystal structures, CrystalOptimizer (2.4.7), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXI\\CrystOpt2\\ |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT + Scheraga SO2 parameters |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 2 |
| Study_ID | 12 |
| Programs | CCDC supplied crystal structures, CrystalOptimizer (2.4.7), DMACRYS (2.3.1.1), single point DMACRYS |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXI\\CrystOpt_fit\\ |
| Potential Description | Single point DMACRYS optimization on Study_id=11 structures with GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT + Halgren S parameters |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 3 |
| Study_ID | 13 |
| Programs | CCDC supplied crystal structures, CrystalOptimizer (2.4.7), DMACRYS (2.3.1.1), single point DMACRYS |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXI\\CrystOpt_BowFpot\\ |
| Potential Description | Single point DMACRYS optimization on Study_id=11 structures with GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT with Bowskill f15x alternative F parameters |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Blind Test XXXI from previous work. Top left to right: Study_ID=10, Study_ID=12, Study_ID=13. Bottom: Study_ID=11.
Table . Crystallographic information for CSD entries for Blind Test XXXI. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ZEHFUR | P21/c | 1.0 | 7.2362 | 8.7359 | 21.9759 | 90.0 | 96.236 | 90.0 | 1.4779 | Form 2 |
| ZEHFUR01 | R-3 | 1.0 | 36.8294 | 36.8294 | 6.04780 | 90.0 | 90.0 | 120.0 | 1.2928 | Form 3 |
| ZEHFUR02 | P21/c | 1.0 | 15.5708 | 6.7969 | 12.7975 | 90.0 | 104.551 | 90.0 | 1.5569 | Form 1 |
Table . Experimental information for CSD entries for Blind Test XXXI.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ZEHFUR | P21/c | 3.969 | 200 K | 2022 | None |
| ZEHFUR01 | R-3 | 7.46 | 120 K | 2022 | None |
| ZEHFUR02 | P21/c | 3.91 | 120 K | 2022 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.