Journal of Chemistry / 2013 / Article / Tab 1

Research Article

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

Table 1

Selected bond lengths [Å] and theoretical calculations for the title compound.

BondX-ray crystalHFDFT

Cl(1)–C(3)1.736 (2)1.7441.759
O(1)–C(8)1.370 (2)1.3541.370
O(1)–C(7)1.413 (2)1.4011.420
N(1)–C(14)1.350 (3)1.3521.365
N(1)–C(11)1.411 (3)1.4121.410
N(2)–C(15)1.317 (3)1.3051.325
N(2)–C(14)1.353 (3)1.3401.359
N(3)–C(17)1.325 (3)1.3181.334
N(3)–C(14)1.336 (3)1.3191.342
C(1)–C(6)1.373 (3)1.3901.400
C(1)–C(2)1.379 (3)1.3831.393
C(8)–C(13)1.372 (3)1.3831.402
C(8)–C(9)1.381 (3)1.3911.397
C(15)–C(16)1.386 (3)1.3951.402
C(16)–C(17)1.363 (3)1.3711.387
C(17)–C(18)1.503 (3)1.5141.518
C(18)–F(2)1.301 (8)1.3221.346

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