(Last updated March 2026)
Figure . The molecular diagram of Blind Test XXII.
| REFCODE | NACJAF |
|---|---|
| Formula | C8 N4 S3 |
| Common Name | |
| IUPAC Systematic Name | 3,3a-dihydro-[1,4]-dithiino[2,3-c]isothiazole-3,5,6-tricarbonitrile |
| Other Names | Blind Test XXII |
| CSD Refcodes | NACJAF |
| Search Identifier | A |
| Scientist | Rebecca Hylton |
| Date | 2015 |
| Publication | Reilly, A. M. et al, Acta Crystallogr B, 2016, Volume B72, pages 439-459 DOI: Open paper (10.1107/S2052520616007447) |
| Energy model | 5 (List 2) |
| Study_ID | 31 |
| Programs | Study_ID=11, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\PCM_SH |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT with Scheraga sulfur parameters |
| Intramolecular Description | PCM3(PBE0/6-31G(d,p)) |
| Energy model | 2 (List 1) |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT with Halgren sulfur parameters |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 4 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT with Halgren sulfur parameters |
| Intramolecular Description | PCM3(PBE0/6-31G(d,p)) |
| Energy model | 3 |
| Study_ID | 11 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\CrystOpt_SH |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT with Scheraga sulfur parameters |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\CrystPred |
| Potential Description | CrystalPredictor + DMACRYS with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT with Halgren sulfur parameters |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 6 |
| Study_ID | 1 |
| Programs | Study_ID=20, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\Delaware |
| Potential Description | DMACRYS + custom Delaware exp-6/damp1-1/comb |
| Intramolecular Description | MP2/6-31G(d,p) |
| Energy model | 7 |
| Study_ID | 2 |
| Programs | Study_ID=20, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\NACJAF\\Delaware2 |
| Potential Description | DMACRYS + custom Delaware LL+LR+crys |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of Blind Test XXII from previous work. Left: CrystOpt, Energy Model A2 (list 1). Right: PCM with Scheraga potential, Energy model A5 (list 2).
Table . Crystallographic information for CSD entries for Blind Test XXII. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| NACJAF | P21/n | 1.0 | 11.9470 | 6.69600 | 12.598 | 90.0 | 108.60000 | 90.0 | 1.7267 | None |
Table . Experimental information for CSD entries for Blind Test XXII.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| NACJAF | P21/n | 4.73 | 150 K | 2016 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.