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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