Redetermination of orotic acid monohydrate
The crystal structure of the title compound, which is also known as vitamin B13 (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C5H4N2O4·H2O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973), 46, 2011–...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2008-04-01
|
| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S160053680800562X |
| _version_ | 1818971554981085184 |
|---|---|
| author | Gustavo Portalone |
| author_facet | Gustavo Portalone |
| author_sort | Gustavo Portalone |
| collection | DOAJ |
| description | The crystal structure of the title compound, which is also known as vitamin B13 (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C5H4N2O4·H2O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973), 46, 2011–2019]. The present redetermination provides more precise values of the molecular geometry. The asymmetric unit comprises a planar diketo tautomer and a solvent water molecule. In the crystal structure, molecules are connected by O—H...O, N—H...O and C—H...O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule. |
| first_indexed | 2024-12-20T14:54:14Z |
| format | Article |
| id | doaj.art-75d4ab1dacbf458480cf4e268ab4f53e |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-20T14:54:14Z |
| publishDate | 2008-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-75d4ab1dacbf458480cf4e268ab4f53e2022-12-21T19:36:54ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682008-04-01644o656o65610.1107/S160053680800562XRedetermination of orotic acid monohydrateGustavo PortaloneThe crystal structure of the title compound, which is also known as vitamin B13 (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C5H4N2O4·H2O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973), 46, 2011–2019]. The present redetermination provides more precise values of the molecular geometry. The asymmetric unit comprises a planar diketo tautomer and a solvent water molecule. In the crystal structure, molecules are connected by O—H...O, N—H...O and C—H...O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule.http://scripts.iucr.org/cgi-bin/paper?S160053680800562X |
| spellingShingle | Gustavo Portalone Redetermination of orotic acid monohydrate Acta Crystallographica Section E |
| title | Redetermination of orotic acid monohydrate |
| title_full | Redetermination of orotic acid monohydrate |
| title_fullStr | Redetermination of orotic acid monohydrate |
| title_full_unstemmed | Redetermination of orotic acid monohydrate |
| title_short | Redetermination of orotic acid monohydrate |
| title_sort | redetermination of orotic acid monohydrate |
| url | http://scripts.iucr.org/cgi-bin/paper?S160053680800562X |
| work_keys_str_mv | AT gustavoportalone redeterminationoforoticacidmonohydrate |