4,4,6-Trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
✍ Scribed by Yamin, Bohari M. ;Kasim, Noor Azilah M. ;Hamzah, Noraini
- Publisher
- International Union of Crystallography
- Year
- 2004
- Tongue
- English
- Weight
- 278 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1600-5368
No coin nor oath required. For personal study only.
✦ Synopsis
The reaction of cinnamoyl isothiocyanate and aniline gave a the title cyclized thiourea, C 13 H 16 N 2 S. There are two molecules in the asymmetric unit. The pyrimidine-2-thione moiety in each molecule is almost perpendicular to the phenyl group. The molecules are linked by two intermolecular NÐHÁ Á ÁS hydrogen bonds to form a dimer.
📜 SIMILAR VOLUMES
The title molecule, C 14 H 11 N 3 OS, is non-planar. The phenyl and hydroxyphenyl rings form dihedral angles of 69.08 (9) and 24.57 (9) , respectively, with the ®ve-membered 2,4-dihydro-1,2,4-triazole ring. The molecules form centrosymmetric dimers through NÐHÁ Á ÁS hydrogen bonds, with an NÁ Á ÁS d
The title compound, C 25 H 26 O 2 , was isolated and characterized as a stable intermediate in the conversion of 2,2-diphenylethyl 2,4,6-trimethylphenyl ketone to its formaldehyde-derived enone.
Single-crystal X-ray study T = 293 K Mean '(C±C) = 0.005 A Ê Disorder in main residue R factor = 0.050 wR factor = 0.121 Data-to-parameter ratio = 12.8 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
Single-crystal X-ray study T = 296 K Mean '(C±C) = 0.003 A Ê R factor = 0.039 wR factor = 0.096 Data-to-parameter ratio = 17.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.