Research Article
Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine
Table 2
Selected bond angles [°] and theoretical calculations for the title compound.
| | Angle | X-ray crystal | HF | DFT |
| | C(8)–O(1)–C(7) | 117.89 (16) | 119.754 | 118.259 | | C(14)–N(1)–C(11) | 127.94 (18) | 130.245 | 132.287 | | C(15)–N(2)–C(14) | 115.91 (18) | 116.704 | 116.152 | | C(17)–N(3)–C(14) | 115.80 (18) | 116.592 | 115.998 | | C(6)–C(1)–C(2) | 120.8 (2) | 120.784 | 120.858 | | C(4)–C(3)–Cl(1) | 120.1 (2) | 119.560 | 119.483 | | C(1)–C(6)–C(7) | 119.9 (2) | 120.999 | 120.812 | | O(1)–C(7)–C(6) | 108.99 (17) | 109.037 | 108.863 | | O(1)–C(8)–C(9) | 115.84 (18) | 115.904 | 125.197 | | C(13)–C(8)–C(9) | 119.17 (19) | 119.071 | 119.092 | | C(12)–C(11)–N(1) | 118.26 (18) | 117.364 | 116.555 | | N(3)–C(14)–N(1) | 119.37 (19) | 120.361 | 120.410 | | N(3)–C(14)–N(2) | 125.20 (19) | 125.137 | 125.685 | | N(2)–C(15)–C(16) | 123.8 (2) | 123.320 | 123.299 | | N(3)–C(17)–C(18) | 114.1 (2) | 114.203 | 114.515 |
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