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Table 3 Selected bond lengths [Å] and angles [°] for C14 H13 Br N2 O2

From: Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

  Mole 1/mole 2 PW91 BLYP PWC Solid PWC Solid BLYP Solid PW91
Br–C13 1.900(3)/1.910(3) 1.928 1.955 1.899 1.9131.916 1.9501.957 1.9281.935
O2–C3 1.260(4)/1.262(3) 1.275 1.276 1.280 1.2821.283 1.2811.280 1.2801.277
N1–N2 1.345(3)/1.348(3) 1.344 1.358 1.326 1.3281.330 1.3531.357 1.3411.345
N1–C6 1.365(4)/1.361(4) 1.378 1.386 1.365 1.3641.365 1.3791.381 1.3731.375
N1–C8 1.450(4)/1.452(4) 1.451 1.464 1.431 1.4341.435 1.4611.463 1.4491.451
N2–C4 1.333(4)/1.329(4) 1.353 1.336 1.338 1.3421.341 1.3561.354 1.3511.350
O1–C1 1.304(4)/1.312(4) 1.328 1.343 1.297 1.3031.301 1.3421.342 1.3281.328
N2–N1–C6 112.8(2)/113.5(2) 112.3 112.7 111.3 113.2113.1 112.9112.7 113.1113.2
C4–N2–N1 104.3(2)/103.8(2) 104.7 104.7 104.8 104.9105.0 104.6104.8 104.8104.7
mol1–mol2 angle 1.96     4.4 3.5 4.2
  1. Experimental (bolditalic) values in the crystal are compared with values calculated (italic) in molecular or 3D models