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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