(Last updated February 2026)
Figure . The molecular diagram of Blind Test XXXII (JEKVII).
| REFCODE | JEKVII |
|---|---|
| Formula | C29 H32 N8 O4 F2 S1 |
| Common Name | Blind Test XXXII |
| IUPAC Systematic Name | N-[3-[2-(difluoromethoxy)-5-methylsulfanyl-phenyl]-1-[2-(4-morpholino-1-piperidyl)-2-oxo-ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| Other Names | |
| CSD Refcodes | JEKVII, JEKVII01 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | August 2021 |
| Publication | Blind Test 7, 2020-2022 |
| Energy model | 2 |
| Study_ID | 60 |
| Programs | CrystalPredictor (2.4.3), DMACRYS (2.3.1.1), DFTB, DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXII\\RigidCryPred\\ |
| Potential Description | CrystalPredictor2.4.3(rigid) (+DMACRYS), followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | CrystalPredictor (2.4.3), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXII\\RigidCryPred\\ |
| Potential Description | CrystalPredictor2.4.3(rigid) + DMACRYS + GDMA2.2(PBE1PBE/6-31G(d,p) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Louise Price |
| Date | May 2022 |
| Publication | Blind Test 7, 2020-2022 |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | CCDC supplied crystal structures, CrystalOptimizer (2.4.8_07_05), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXII\\CrystOpt |
| Potential Description | CrystalOptimizer PBE0/6-31G(d,p) intramolecular + GDMA2.2(PBE0/6-31G(d,p)) DMA + FIT |
| Intramolecular Description | PBE0(6-31G(d,p)) |
| Energy model | 1 |
| Study_ID | 61 |
| Programs | CCDC supplied crystal structures, DFTB, DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXII\\DFTB2 |
| Potential Description | CCDC supplied structures, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Blind Test XXXII (JEKVII) from previous work. Left: Energy Model A2. Right Energy Model B2.
Table . Crystallographic information for CSD entries for Blind Test XXXII (JEKVII). Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| JEKVII | P-1 | 1.0 | 11.0558 | 11.3091 | 12.5973 | 81.552 | 84.717 | 72.255 | 1.4043 | Form A |
| JEKVII01 | P-1 | 2.0 | 10.1421 | 11.8057 | 26.359 | 88.987 | 86.485 | 66.486 | 1.4410 | Form M |
| JEKVII02 | P-1 | 1.0 | 11.0558 | 11.3091 | 12.5973 | 81.552 | 84.717 | 72.255 | 0.0 | Form A |
| JEKVII03 | P-1 | 2.0 | 10.1421 | 11.8057 | 26.359 | 88.987 | 86.485 | 66.486 | 0.0 | Form M |
Table . Experimental information for CSD entries for Blind Test XXXII (JEKVII).
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| JEKVII | P-1 | 4.37 | 90 K | 2022 | None |
| JEKVII01 | P-1 | 7.689 | 90 K | 2022 | None |
| JEKVII02 | P-1 | 4.37 | 90 K | 2024 | 10.1107/S2052520624007492 |
| JEKVII03 | P-1 | 7.689 | 90 K | 2024 | 10.1107/S2052520624007492 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.