(Last updated May 2026)
Figure . The molecular diagram of Barbituric Acid.
| REFCODE | BARBAC |
|---|---|
| Formula | C4 H4 N2 O3 |
| Common Name | Barbituric Acid |
| IUPAC Systematic Name | pyrimidine-2,4,6-trione |
| Other Names | |
| CSD Refcodes | BARBAC01, BARBAC02, BARBAC03 |
| Search Identifier | A |
| Scientist | Tom Lewis |
| Date | 2004 |
| Publication | Lewis, T. C., Tocher, D. A., Price, S. L., Crystal Growth and Design, 4(5), 979-987 (2004); Lewis, T. C., Tocher, D. A., Price, S. L., Cryst. Growth Des., 5(3), 983-993 (2005) DOI: Open paper (10.1021/cg034209a); Open paper (10.1021/cg049661o) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (3.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\barbituric |
| Potential Description | DMA + adjusted FIT |
| Intramolecular Description | Ab initio MP2 |
Figure . Crystal energy landscape of Barbituric Acid from previous work.
Table . Crystallographic information for CSD entries for Barbituric Acid. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| BARBAC | P21/c | 1.0 | 6.817 | 14.31 | 6.248 | 90.0 | 118.57000 | 90.0 | 1.5893 | polymorph i |
| BARBAC01 | P21/c | 1.0 | 6.7305 | 14.029 | 6.2309 | 90.0 | 116.36800 | 90.0 | 1.6139 | polymorph i |
| BARBAC02 | P21/c | 2.0 | 8.0828 | 12.5828 | 9.7644 | 90.0 | 96.15 | 90.0 | 1.7233 | polymorph ii |
| BARBAC03 | C2/c | 0.5 | 8.5302 | 6.8167 | 9.33040 | 90.0 | 89.865 | 90.0 | 1.0474 | polymorph iii |
Table . Experimental information for CSD entries for Barbituric Acid.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| BARBAC | P21/c | 10.20 | None | 1963 | 10.1107/S0365110X63000438 |
| BARBAC01 | P21/c | 3.94 | at 150 K | 2004 | 10.1021/cg034209a |
| BARBAC02 | P21/c | 5.600 | at 150 K | 2004 | 10.1021/cg034209a |
| BARBAC03 | C2/c | None | 509 K | 2012 | 10.1039/C2CE06636J |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
Table . Hydrogen bonding arrangement in CSD structures of barbituric acid. Left: the simplest hydrogen bonded sheet / chain. Right: the packing of the motifs on the left. Colouring is by element on the left and by symmetry operation on the right with one unit of the motif on the left depicted as black ball-and-stick.
| BARBAC01 | |
|---|---|
| BARBAC02 | |
| BARBAC03 |