Journal of Chemistry / 2013 / Article / Tab 5

Research Article

Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine

Table 5

Crystal structure and data refinement parameters.

Empirical formula C18H13ClF3N3O

Formula weight 379.76
Temperature 294 (2) K
Wavelength 0.71073 Å
Crystal system, space group Monoclinic, P2(1)/
Unit cell dimensions a = 8.2354 (14) Å α = 90 deg.
b = 12.686 (2) Å β = 97.951 (3) deg.
c = 16.633 (3) Å γ = 90 deg.
Volume 1721.0 (5) Å3
, calculated density 4, 1.466 Mg/m3
Absorption coefficient 0.265 mm−1
(000) 776
Crystal size 0.20 × 0.16 × 0.10 mm
Theta range for data collection 2.03 to 25.01 deg.
Limiting indices , ,
    
Reflections collected/unique 8720/3027 [R(int) = 0.0376]
Completeness to theta = 25.01 99.90%
Absorption correction Semiempirical from equivalents
Max. and min. transmission 0.9740 and 0.9490
Refinement method Full-matrix least squares on
Data/restraints/parameters 3027/6/263
Goodness of fit on 1.028
Final R indices [I > 2σ(I)] = 0.0419, = 0.1069
R indices (all data) = 0.0784, = 0.1302
Largest diff. peak and hole 0.201 and −0.247 e.Å−3

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