Ethyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Abstract

Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.002 Å R factor = 0.040 wR factor = 0.113 Data-to-parameter ratio = 14.4For details of how these key indicators were automatically derived from the article, see

4,6-Dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile

“…The C-C bond lengths to the methyl groups are C3-C7 = 1.499 (2) and C5-C8 = 1.487 (2) Å . The other bond lengths and angles in (I) are within expected ranges and are similar to those reported in other studies (Rybakov et al, 2004;Zavodnik et al, 2005;Begum & Vasundhara, 2006;Albov et al, 2004).…”

Synthesis, Spectroscopic and Crystal Structure Analysis of Two Dihydropyrimidines

“…13,14 A knowledge of the molecular geometry and the probable bioactive structure of a compound is a prerequisite for any understanding of its pharmacological properties. 13,14 A knowledge of the molecular geometry and the probable bioactive structure of a compound is a prerequisite for any understanding of its pharmacological properties.…”

Ethyl (4-benzyloxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate and a redetermination of ethyl (4RS)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate, as its 0.105-hydrate, both at 200 K: subtly different hydrogen-bonded ribbons

“…Compounds (III)-(VI) are all isostructural (Qin et al, 2006;Nayak et al, 2009Nayak et al, , 2010 and all form ribbons containing alternating R 2 2 (8) and R 4 4 (20) rings, just as in (II). Entirely similar ribbons are present also in the structures of compounds (VII) and (VIII) (Nayak et al, 2010), (XI) (Begum & Vasundhara, 2006), (XIII) (Begum & Vasundhara, 2009) and (XIV) (Li et al, 2007), although those in (XII) are weakly linked into sheets by C-HÁ Á ÁO hydrogen bonds in which one of the nitro-group O atoms acts as the acceptor. The supramolecular assembly in compounds (I)-(VIII), (XI), (XIII) and (XIV) thus involves, in every case, the linkage of inversion-related pairs of molecules by N-HÁ Á ÁS hydrogen bonds and the linkage of molecules related by translation by means of N-HÁ Á ÁO hydrogen bonds, to give ribbons containing alternating R 2 2 (8) and R 4 4 (20) rings.…”