Synthesis, crystal structure, and DFT study of a new pyrido[2, 3-d]pyrimidine compound 1-(4-((6-bromopyrido[2, 3-d]pyrimidin-4-yl)oxy) phenyl)-3-(2, 4-difluorophenyl)urea. Issue 1 (24th July 2022)

• Record Type: Journal Article
• Authors: Sun, Hong; Wang, Zhongyuan; Deng, Liyuan; Hu, Weiyin; Liao, Tianhui; Zhao, Xin; Zhou, Zhixu; Chai, Huifang; Zhao, Chunshen
• Is Part Of: Molecular crystals and liquid crystals. Volume 742:Issue 1(2023)
• Page Start: 10
• Page End: 24
• Publication Date: 2022-07-24
• Subjects: Crystal structure -- DFT -- pyrido[2, 3-d]pyrimidine -- Synthesis -- vibrational properties; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2022.2043000
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: In this study, 1-(4-((6-bromopyrido[2, 3- d ]pyrimidin-4-yl)oxy)phenyl)-3- (2, 4-difluorophenyl) urea was synthesized. The structure of the compound was determined by mass spectrometry and 1 H NMR, 13 C NMR and FT-IR spectroscopy. The solid-state structure of the title compound was determined using single-crystal X-ray diffraction and the optimized molecular structure was determined using density functional theory calculations. The conformation of the most stable isomer that was calculated at room temperature was consistent with the conformation derived from X-ray diffraction. Hirshfeld surface analysis and 2D fingerprints were used to quantitatively analyze the intermolecular interactions and contacts in the crystal structure.