(Last updated March 2026)
Figure . The molecular diagram of 2-Diazo-3,5-cyclohexadiene-1-one.
| REFCODE | OBEQUJ |
|---|---|
| Formula | C6 H4 N2 O1 |
| Common Name | 5th blind test XVI |
| IUPAC Systematic Name | 2-diazo-3,5-cyclohexadiene-1-one |
| Other Names | |
| CSD Refcodes | OBEQUJ |
| Search Identifier | A |
| Scientist | Alston Misquitta |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67, 535-551. DOI: Open paper (10.1107/S0108768111042868) |
| Energy model | 3 |
| Study_ID | 50 |
| Programs | Study_ID=20, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\OBEQUJ\\CNIRInd |
| Potential Description | DMA(asym PBE0 Sadlej pVTZ) + CamNoInd + Induction(sp |
| Intramolecular Description | PBE0 Sadlej Opt |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\OBEQUJ\\CamNoInddbase |
| Potential Description | DMA(asym PBE0 Sadlej pVTZ) + CamNoInd |
| Intramolecular Description | PBE0 Sadlej Opt |
| Energy model | 2 |
| Study_ID | 21 |
| Programs | Study_ID=20, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\OBEQUJ\\CamwithCTdbase |
| Potential Description | DMA(asym PBE0 Sadlej pVTZ) + CamwithCT |
| Intramolecular Description | PBE0 Sadlej Opt |
| Energy model | 4 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\OBEQUJ\\OBEQUJ_CrystOpt |
| Potential Description | DMA(PBE0 aug-cc-pVTZ ) + CamNoInd CryOpt |
| Intramolecular Description | PBE1PBE/6-311++G(d,p) |
Figure . Crystal energy landscape of 2-Diazo-3,5-cyclohexadiene-1-one from previous work.
Table . Crystallographic information for CSD entries for 2-Diazo-3,5-cyclohexadiene-1-one. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| OBEQUJ | Pbca | 1.0 | 9.64510 | 7.381 | 16.185 | 90.0 | 90.0 | 90.0 | 1.3847 | None |
Table . Experimental information for CSD entries for 2-Diazo-3,5-cyclohexadiene-1-one.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| OBEQUJ | Pbca | 4.14 | at 174 K | 2011 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
There was one search done with CrystalPredictor (Study_ID=20). The conformation was created with no induction. The structures were then reminimized: