Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO study of ethyl 1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Authors of publication
Bansal, Ravi; Butcher, Ray J.; Gupta, Sushil K.
Journal of publication
Acta Crystallographica Section E Crystallographic Communications
Year of publication
2023
Journal volume
79
Journal issue
10
a
8.8072 ± 0.0012 Å
b
17.795 ± 0.002 Å
c
16.222 ± 0.002 Å
α
90°
β
91.317 ± 0.009°
γ
90°
Cell volume
2541.7 ± 0.5 Å3
Cell temperature
100 ± 2 K
Ambient diffraction temperature
100 ± 2 K
Number of distinct elements
5
Space group number
4
Hermann-Mauguin space group symbol
P 1 21 1
Hall space group symbol
P 2yb
Residual factor for all reflections
0.147
Residual factor for significantly intense reflections
0.1177
Weighted residual factors for significantly intense reflections
0.297
Weighted residual factors for all reflections included in the refinement
0.3238
Goodness-of-fit parameter for all reflections included in the refinement