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W2121969055 abstract "The title compound (C 18 H 13 ClF 3 N 3 O) were synthesized and recrystallized from CH 3 OH. The compound was characterized by<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:mtext>H</mml:mtext><mml:mn>1</mml:mn></mml:mrow></mml:math>NMR, MS, HRMS, and X-ray diffraction. The compound crystallized in the monoclinic space group<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mrow><mml:mi>P</mml:mi><mml:mn>2</mml:mn><mml:mo stretchy=false>(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy=false>)</mml:mo><mml:mo>/</mml:mo><mml:mi>n</mml:mi></mml:mrow></mml:math>with<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mrow><mml:mi>a</mml:mi><mml:mo>=</mml:mo><mml:mn>8.2354</mml:mn></mml:mrow></mml:math>(14),<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mrow><mml:mi>b</mml:mi><mml:mo>=</mml:mo><mml:mn>12.686</mml:mn></mml:mrow></mml:math>(2),<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M5><mml:mrow><mml:mi>c</mml:mi><mml:mo>=</mml:mo><mml:mn>16.633</mml:mn></mml:mrow></mml:math>(3) <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M6><mml:mrow><mml:mi>Å</mml:mi></mml:mrow></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M7><mml:mrow><mml:mi>α</mml:mi><mml:mo>=</mml:mo><mml:mn>90,</mml:mn></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M8><mml:mrow><mml:mi>β</mml:mi><mml:mo>=</mml:mo><mml:mn>97.951</mml:mn></mml:mrow></mml:math>(3),<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M9><mml:mi>γ</mml:mi><mml:mo>=</mml:mo><mml:msup><mml:mrow><mml:mn>90</mml:mn></mml:mrow><mml:mrow><mml:mo>∘</mml:mo></mml:mrow></mml:msup></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M10><mml:mrow><mml:mi>V</mml:mi><mml:mo>=</mml:mo><mml:mn>1721.0</mml:mn></mml:mrow></mml:math>(5) <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M11><mml:mo> </mml:mo><mml:msup><mml:mrow><mml:mi>Å</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msup></mml:math>,<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M12><mml:mrow><mml:mi>Z</mml:mi><mml:mo>=</mml:mo><mml:mn>4,</mml:mn></mml:mrow></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M13><mml:mrow><mml:mi>R</mml:mi><mml:mo>=</mml:mo><mml:mn>0.0376</mml:mn></mml:mrow></mml:math>for 1933 observed reflections with<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M14><mml:mrow><mml:mi>I</mml:mi><mml:mo>></mml:mo><mml:mn>2</mml:mn><mml:mi>σ</mml:mi><mml:mo stretchy=false>(</mml:mo><mml:mi>I</mml:mi><mml:mo stretchy=false>).</mml:mo></mml:mrow></mml:math>X-ray analysis reveals that intermolecular N–H<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M15><mml:mrow><mml:mo>⋯</mml:mo></mml:mrow></mml:math>N interactions exist in the adjacent molecules. Theoretical calculation of the title compound was carried out with HF/6-31G<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M16><mml:mo stretchy=false>(</mml:mo><mml:mtext>d</mml:mtext><mml:mo>,</mml:mo><mml:mtext>p</mml:mtext><mml:mo stretchy=false>)</mml:mo></mml:math>, B3LYP/6-31G<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M17><mml:mo stretchy=false>(</mml:mo><mml:mtext>d</mml:mtext><mml:mo>,</mml:mo><mml:mtext>p</mml:mtext><mml:mo stretchy=false>)</mml:mo></mml:math>. The full geometry optimization was carried out using 6-31G<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M18><mml:mo stretchy=false>(</mml:mo><mml:mtext>d</mml:mtext><mml:mo>,</mml:mo><mml:mtext>p</mml:mtext><mml:mo stretchy=false>)</mml:mo></mml:math>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." @default.
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W2121969055 date "2013-01-01" @default.
W2121969055 modified "2023-09-27" @default.
W2121969055 title "Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine" @default.
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W2121969055 doi "https://doi.org/10.1155/2013/521757" @default.
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