(Last updated May 2026)
Figure . The molecular diagram of the two tautomers of Isocytosine.
The searches for the two tautomers had to be considered separately.
| REFCODE | ICYTIN |
|---|---|
| Formula | C4 H5 N3 O1 |
| Common Name | Isocytosine Tautomer 1 |
| IUPAC Systematic Name | 2-Amino-1H-pyrimidin-4-one |
| Other Names | |
| CSD Refcodes | ICYTIN01 |
| Search Identifier | A |
| Scientist | Ashley Hulme |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\isocytosine1 |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Ashley Hulme |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 1 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\isocytosine2 |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of the two tautomers of Isocytosine from previous work.
Table . Crystallographic information for CSD entries for Isocytosine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ICYTIN | P21/n | 1.0 | 8.74500 | 11.412 | 10.441 | 90.0 | 94.78 | 90.0 | 1.4213 | None |
| ICYTIN01 | P21/n | 2.0 | 8.7211 | 11.4222 | 10.5027 | 90.0 | 94.605 | 90.0 | 1.4152 | None |
Table . Experimental information for CSD entries for Isocytosine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ICYTIN | P21/n | 6.100 | None | 1965 | 10.1107/S0365110X65004371 |
| ICYTIN01 | P21/n | 5.36 | at 298 K | 2007 | 10.1107/S1600536807012494 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.