Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]-thiazolo[3,2-a]pyrimidine-6-carboxylate 0.25-hydrate

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Mohamed S. K., Mague J. T., AKKURT M., Alfayomy A. M., Ragab F. A. F., Abd Ul-Malik M. A.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.880-891, 2022 (ESCI)

• Publication Type: Article / Article
• Volume: 78
• Publication Date: 2022
• Doi Number: 10.1107/s2056989022006041
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.880-891
• Keywords: crystal structure, pyrimidine, thiazole, hydrogen bond, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

Abstract

In the title compound, C24H23FN4O4S center dot 0.25H(2)O, the dihydropyrimidine ring is distinctly non-planar, with the flap C atom deviating by 0.297 (2) angstrom from the least-squares plane. In the crystal, zigzag chains are formed by N-H center dot center dot center dot N hydrogen bonds parallel to [010] and are connected into layers parallel to (100) by O-H center dot center dot center dot O, O-H center dot center dot center dot F, C-H center dot center dot center dot O, C-H center dot center dot center dot F and C-H center dot center dot center dot N hydrogen bonds. Additional C-H center dot center dot center dot O hydrogen bonds connect the layers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H center dot center dot center dot H (42.6%), O center dot center dot center dot H/H center dot center dot center dot O (16.8%) and C center dot center dot center dot H/H center dot center dot center dot C (15.5%) contacts.