Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine
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...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/521757 |
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| _version_ | 1832567512500273152 |
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| author | Jian-Chang Jin Zhao-Hui Sun Ming-Yan Yang Jing Wu Xing-Hai Liu |
| author_facet | Jian-Chang Jin Zhao-Hui Sun Ming-Yan Yang Jing Wu Xing-Hai Liu |
| author_sort | Jian-Chang Jin |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-4cfe08db2f9d40dcbf0aa51151e3be1f |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-4cfe08db2f9d40dcbf0aa51151e3be1f2025-02-03T01:01:15ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/521757521757Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amineJian-Chang Jin0Zhao-Hui Sun1Ming-Yan Yang2Jing Wu3Xing-Hai Liu4College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou, Zhejiang 310015, ChinaCollege of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, ChinaCollege of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, ChinaCollege of Chemistry, Nankai University, Tianjin 300071, ChinaCollege of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, ChinaThe 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.http://dx.doi.org/10.1155/2013/521757 |
| spellingShingle | Jian-Chang Jin Zhao-Hui Sun Ming-Yan Yang Jing Wu Xing-Hai Liu Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine Journal of Chemistry |
| title | Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine |
| title_full | Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine |
| title_fullStr | Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine |
| title_full_unstemmed | Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine |
| title_short | Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine |
| title_sort | synthesis crystal structure and theoretical studies of n 4 4 chlorobenzyl oxy phenyl 4 trifluoromethyl pyrimidin 2 amine |
| url | http://dx.doi.org/10.1155/2013/521757 |
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