Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine
Joint Authors
Jin, Jian-Chang
Liu, Xing-Hai
Yang, Ming-Yan
Wu, Jing
Sun, Zhao-Hui
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-31
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
The title compound (C18H13ClF3N3O) were synthesized and recrystallized from CH3OH.
The compound was characterized by H1 NMR, MS, HRMS, and X-ray diffraction.
The compound crystallized in the monoclinic space group P2(1)/n with a=8.2354 (14), b=12.686 (2), c=16.633 (3) Å, α=90, β=97.951 (3), γ=90∘, V=1721.0 (5) Å3, Z=4, and R=0.0376 for 1933 observed reflections with I>2σ(I).
X-ray analysis reveals that intermolecular N–H⋯N interactions exist in the adjacent molecules.
Theoretical calculation of the title compound was carried out with HF/6-31G (d,p), B3LYP/6-31G (d,p).
The full geometry optimization was carried out using 6-31G (d,p) basis set and the frontier orbital energy.
The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) showed the best agreement with the experimental data.
American Psychological Association (APA)
Jin, Jian-Chang& Sun, Zhao-Hui& Yang, Ming-Yan& Wu, Jing& Liu, Xing-Hai. 2013. Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-5.
https://search.emarefa.net/detail/BIM-478373
Modern Language Association (MLA)
Jin, Jian-Chang…[et al.]. Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine. Journal of Chemistry No. 2013 (2013), pp.1-5.
https://search.emarefa.net/detail/BIM-478373
American Medical Association (AMA)
Jin, Jian-Chang& Sun, Zhao-Hui& Yang, Ming-Yan& Wu, Jing& Liu, Xing-Hai. Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-5.
https://search.emarefa.net/detail/BIM-478373
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-478373