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- Title
Crystal Structure of Ethyl 2,4-Dimethyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate: The Product from the Reaction of Ethyl 3-Aminocrotonate, Phenylisothiocyanate and Acetic Anhydride.
- Authors
Cossar, Peter J.; Russell, Cecilia C.; McCluskey, Siobhann N.; Pope, Dylan; Bernhardt, Paul V.; McCluskey, Adam
- Abstract
Abstract: The crystal structure of ethyl 2,4-dimethyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate (7) has been determined (monoclinic, P21/n, a 12.5543(9); b 7.6345(4); c 16.1568(14) Å, β 107.210(9)°) revealing a thioamide functional group instead of the thiazine ethyl (Z)-2,4-dimethyl-6-(phenylimino)-6H-1,3-thiazine-5-carboxylate (5) proposed previously. This has required the revision of the published structure for this multicomponent reaction which now has identified (7), not (5), as the product, supported by NMR and IR analysis.Graphical Abstract: The crystal structure of the major product from the reaction of ethyl 3-aminocrotonate, phenylisothiocyanate and acetic anhydride is ethyl 2,4-dimethyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate (shown), not the previously identified ethyl (Z)-2,4-dimethyl-6-(phenylimino)-6H-1,3-thiazine-5-carboxylate.<graphic></graphic>
- Subjects
CARBOXYLATES; CRYSTAL structure; CHEMICAL reactions; ACETIC anhydride; PHENYL group; MULTIPHASE flow
- Publication
Journal of Chemical Crystallography, 2018, Vol 48, Issue 3, p91
- ISSN
1074-1542
- Publication type
Article
- DOI
10.1007/s10870-018-0714-6