(Last updated May 2026)
Figure . The molecular diagram of Isocaffeine.
| REFCODE | ISCOFF |
|---|---|
| Formula | C8 H10 N4 O2 |
| Common Name | Isocaffeine |
| IUPAC Systematic Name | 1,3,9-trimethyl-2,6-dioxypurine |
| Other Names | |
| CSD Refcodes | ISCOFF |
| Search Identifier | A |
| Scientist | Matthew Habgood |
| Date | 2011 |
| Publication | Habgood M 2011. Cryst Growth Des 11, 3600-3608. DOI: Open paper (10.1021/cg2005612) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Rigid CrystalPredictor, CrystalOptimizer, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Isocaffeine |
| Potential Description | DMA + FIT |
| Intramolecular Description | SCF |
Figure . Crystal energy landscape of Isocaffeine from previous work.
Table . Crystallographic information for CSD entries for Isocaffeine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ISCOFF | P21/n | 1.0 | 7.71700 | 7.915 | 13.646 | 90.0 | 92.86 | 90.0 | 1.5494 | None |
Table . Experimental information for CSD entries for Isocaffeine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ISCOFF | P21/n | 3.9 | None | 1973 | 10.3891/acta.chem.scand.27-2757 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.