(Last updated April 2026)
Figure . The molecular diagram of 3-deazauracil.
| REFCODE | CAXKOB |
|---|---|
| Formula | C5 H5 N1 O2 |
| Common Name | 3-Deazauracil |
| IUPAC Systematic Name | 2-hydrozy-4-pyridone |
| Other Names | |
| CSD Refcodes | CAXKOB12 |
| Search Identifier | A (Taut3) |
| Scientist | Tom Lewis |
| Date | 2005 |
| 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\\deazauracil\\Taut3-4h2p |
| Potential Description | DMA + FIT |
| Intramolecular Description | 6-311g**/B3PW91 |
| Search Identifier | B (Taut2) |
| Scientist | Tom Lewis |
| Date | 2005 |
| 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\\deazauracil\\Taut2-24hh |
| Potential Description | DMA + FIT |
| Intramolecular Description | 6-311g**/B3PW91 |
| Search Identifier | C (Taut1) |
| Scientist | Tom Lewis |
| Date | 2005 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 2 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\deazauracil\\Taut1-2h4p |
| Potential Description | DMA + FIT |
| Intramolecular Description | 6-311g**/B3PW91 |
Figure . Crystal energy landscape of 3-deazauracil from previous work. Top: Taut3 search (Energy model A1). Bottom left: Taut2 search (Energy model B1). Bottom right: Taut1 search (Energy model C1).
Table . Crystallographic information for CSD entries for 3-deazauracil. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| CAXKOB | P212121 | 1.0 | 8.638 | 5.279 | 11.22 | 90.0 | 90.0 | 90.0 | 1.4423 | None |
| CAXKOB01 | P212121 | 1.0 | 8.638 | 5.279 | 11.22 | 90.0 | 90.0 | 90.0 | 1.4815 | None |
| CAXKOB11 | P212121 | 1.0 | 8.638 | 5.315 | 11.221 | 90.0 | 90.0 | 90.0 | 1.4324 | None |
| CAXKOB12 | P212121 | 1.0 | 5.33930 | 8.6454 | 11.2652 | 90.0 | 90.0 | 90.0 | 1.4190 | None |
Table . Experimental information for CSD entries for 3-deazauracil.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| CAXKOB | P212121 | 6.5 | None | 1983 | 10.1107/S0108270183009762 |
| CAXKOB01 | P212121 | 7.020 | None | 1992 | 10.1039/c39920001160 |
| CAXKOB11 | P212121 | 6.5 | None | 1994 | 10.1007/BF01665887 |
| CAXKOB12 | P212121 | 3.83 | at 298 K | 2008 | 10.1107/S1600536808014578 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.