(Last updated May 2026)
Figure . The molecular diagram of 5-azauracil.
| REFCODE | XERBEB |
|---|---|
| Formula | C3 H3 N3 O2 |
| Common Name | 5-azauracil |
| IUPAC Systematic Name | 1H-[1,3,5]triazin-2,4-dione |
| Other Names | |
| CSD Refcodes | XERBEB |
| Search Identifier | A |
| Scientist | Ashley Hulme |
| Date | 2007 |
| Publication | See HOQHAW search |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\5-azauracil |
| Potential Description | MP2 6-31G(d,p) DMA +FIT |
| Intramolecular Description | MP2 6-31G(d,p) optimized |
| REFCODE | HOQHAW |
| Formula | C3 H3 N3 O2 . H2 O1 |
| Common Name | 5-azauracil monohydrate |
| IUPAC Systematic Name | 1H-[1,3,5]triazin-2,4-dione monohydrate |
| Other Names | |
| CSD Refcodes | HOQHAW |
| Search Identifier | A |
| Scientist | Ashley Hulme |
| Date | 2007 |
| Publication | Hulme, A.T.; Price, S.L. J. Chem. Theory Comput. 2007, 3(4), 1597-1608. DOI: Open paper (10.1021/ct700045r) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (3.11) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\5azahydrates |
| Potential Description | DMA + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of 5-azauracil from previous work. Left: Anhydrous. Right: Monohydrate.
Table . Crystallographic information for CSD entries for 5-azauracil. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XERBEB | Pbca | 1.0 | 6.51350 | 13.5217 | 9.5824 | 90.0 | 90.0 | 90.0 | 1.7798 | None |
| HOQHAW | P21/m | 0.5 | 6.4316 | 6.2108 | 6.8205 | 90.0 | 99.719000 | 90.0 | 1.6212 | None |
Table . Experimental information for CSD entries for 5-azauracil.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| XERBEB | Pbca | 3.37 | None | 1999 | 10.1016/S0022-2860(98)00849-7 |
| HOQHAW | P21/m | 3.320 | None | 1999 | 10.1039/a804613a |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.