Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate was written by Guidoni, Leonardo;Gontrani, Lorenzo;Bencivenni, Luigi;Sadun, Claudia;Ballirano, Paolo. And the article was included in Journal of Physical Chemistry A in 2009.Category: pyrimidines The following contents are mentioned in the article:
First principle calculations of periodic crystal structure were successfully combined with powder X-ray diffraction measures to determine the structure of orotaldehyde monohydrate. This approach was particularly helpful to overcome the inadequacy of powder X-ray diffraction to reliably locate the hydrogen atoms of the intermol. bond network of the crystal mols. D. functional calculations were accomplished for the free mol. and its cyclic dimers showing that the most stable centrosym. dimer is the building block of the mol. crystal. This study involved multiple reactions and reactants, such as 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate (cas: 1052405-08-9Category: pyrimidines).
2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate (cas: 1052405-08-9) belongs to pyrimidine derivatives. The pyrimidine derivatives can easily interact with enzymes, genetic materials, and bio components within the cell. Drugs having the pyrimidine motif have manifested to exhibit gratifying biological activity like anticancer, antiviral, anti-inflammatory, antibacterial, and antihypertensive activities.Category: pyrimidines
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia