Crystal structure and Hirshfeld surface analysis of 3-(4-methoxyphenyl)-1-methyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidine

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El Hafi M., Kansiz S., Lahmidi S., Boulhaoua M., Ramli Y., DEGE N., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.75, pp.638-646, 2019 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 75
  • Publication Date: 2019
  • Doi Number: 10.1107/s2056989019004894
  • Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.638-646
  • Keywords: crystal structure, hydrogen bond, C-H center dot center dot center dot pi(ring) interactions, pyrazolo-pyrimidine, Hirshfeld surface analysis, METAL-IONS
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

In the title molecule, C19H16N4O, the planar pyrazolopyrimidine moiety is inclined to the attached phenyl rings by 35.42 (4) and 54.51 (6)degrees. In the crystal, adjacent molecules are linked into chains parallel to [110] and [1 (1) over bar0] by C-H center dot center dot center dot O and C-H center dot center dot center dot N hydrogen bonds. Additional C-H center dot center dot center dot pi(ring) interactions lead to the formation of the final three-dimensional network structure. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are from H center dot center dot center dot H (48.2%), C center dot center dot center dot H/H center dot center dot center dot C (23.9%) and N center dot center dot center dot H/H center dot center dot center dot N (17.4%) contacts.